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130250-54-3 molecular structure
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1-tert-butyl 3-ethyl piperidine-1,3-dicarboxylate

ChemBase ID: 44837
Molecular Formular: C13H23NO4
Molecular Mass: 257.32602
Monoisotopic Mass: 257.16270822
SMILES and InChIs

SMILES:
C(=O)(N1CC(C(=O)OCC)CCC1)OC(C)(C)C
Canonical SMILES:
CCOC(=O)C1CCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H23NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
InChIKey:
YCXCRFGBFZTUSU-UHFFFAOYSA-N

Cite this record

CBID:44837 http://www.chembase.cn/molecule-44837.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 3-ethyl piperidine-1,3-dicarboxylate
IUPAC Traditional name
1-tert-butyl 3-ethyl piperidine-1,3-dicarboxylate
Synonyms
Piperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester
1-(tert-butyl) 3-ethyl tetrahydro-1,3(2H)-pyridinedicarboxylate
Ethyl N-Boc-piperidine-3-carboxylate
1-Boc-DL-nipecotic acid ethyl ester
Ethyl 1-Boc-DL-nipecotate
Ethyl 1-Boc-3-piperidinecarboxylate
1-tert-butyl 3-ethyl piperidine-1,3-dicarboxylate
1-(tert-Butoxycarbonyl)-piperidine-3-carboxylic acid ethyl ester
1-(tert-Butyl) 3-ethyl 1,3-piperidinedicarboxylate
N-Boc-DL-nipecotic acid ethyl ester
Ethyl N-Boc-DL-nipecotate
Ethyl N-Boc-piperidine-3-carboxylate
1-(叔丁基) 3-乙基 1,3-哌啶二甲酸酯
1-(叔丁氧羰基)-哌啶-3-羧酸乙酯
N-Boc-DL-哌啶甲酸乙酯
N-Boc-DL-哌啶酸乙酯
N-Boc-3-哌啶甲酸乙酯
CAS Number
130250-54-3
MDL Number
MFCD04116274
Beilstein Number
3614917
PubChem SID
162049600
PubChem CID
357727

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8220347  LogD (pH = 7.4) 1.8220347 
Log P 1.8220347  Molar Refractivity 67.4341 cm3
Polarizability 26.655312 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
31-35°C expand Show data source
Oil expand Show data source
Boiling Point
95°C/0.5mm expand Show data source
Hydrophobicity(logP)
3.038 expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture & Light Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36-43-52 expand Show data source
Safety Statements
24-26-37-60-61 expand Show data source
26 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H319-H317-H402 expand Show data source
H302-H317-H319 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
>95% expand Show data source
≥97.0% expand Show data source
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C13H23NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 713724 external link
Packaging
5 g in poly tube
Application
Reactant for synthesis of:
• GABAA receptor agonists1
• Piperidine derivatives2
• Selective TACE inhibitors3
• HDL-elevating agents4
• α-Sulfonyl hydroxamic acid derivatives5
• chemicals in the Iboga-alkaloid family6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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