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233600-33-4 molecular structure
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(1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid

ChemBase ID: 38433
Molecular Formular: C12H19NO4
Molecular Mass: 241.28356
Monoisotopic Mass: 241.13140809
SMILES and InChIs

SMILES:
C1CC=C[C@@H]([C@@H]1C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H]1C=CCC[C@H]1C(=O)O
InChI:
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h5,7-9H,4,6H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1
InChIKey:
QWRRLPZJKAWOFL-BDAKNGLRSA-N

Cite this record

CBID:38433 http://www.chembase.cn/molecule-38433.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid
IUPAC Traditional name
(1R,2S)-2-[(tert-butoxycarbonyl)amino]cyclohex-3-ene-1-carboxylic acid
Synonyms
N-Boc-cis-2-amino-3-cyclohexene-1-carboxylic acid
(±)-cis-2-(Boc-amino)-3-cyclohexene-1-carboxylic acid
(1R,2S)-Boc-2-aminocyclohex-3-ene-carboxylic acid
N-Boc-顺式-2-氨基-3-环己烯-1-羧酸
(±)-顺式-2-(Boc-氨基)-3-环己烯-1-羧酸
CAS Number
233600-33-4
MDL Number
MFCD09750520
Beilstein Number
8320649
PubChem SID
161001740
PubChem CID
11622843

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11622843 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.468191  H Acceptors
H Donor LogD (pH = 5.5) 0.76952136 
LogD (pH = 7.4) -0.995976  Log P 1.8385469 
Molar Refractivity 62.8545 cm3 Polarizability 24.33375 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT 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
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% expand Show data source
≥97.0% (TLC) expand Show data source
97.0-103.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C12H19NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 713872 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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