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870703-76-7 molecular structure
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2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)but-3-enoic acid

ChemBase ID: 135878
Molecular Formular: C14H24N2O4
Molecular Mass: 284.35136
Monoisotopic Mass: 284.17360726
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NC1CCN(CC1)C(C=C)C(=O)O
Canonical SMILES:
C=CC(C(=O)O)N1CCC(CC1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H24N2O4/c1-5-11(12(17)18)16-8-6-10(7-9-16)15-13(19)20-14(2,3)4/h5,10-11H,1,6-9H2,2-4H3,(H,15,19)(H,17,18)
InChIKey:
FWEYZQKQHYBDEE-UHFFFAOYSA-N

Cite this record

CBID:135878 http://www.chembase.cn/molecule-135878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)but-3-enoic acid
IUPAC Traditional name
2-{4-[(tert-butoxycarbonyl)amino]piperidin-1-yl}but-3-enoic acid
Synonyms
2-[4-N-(tert-Butoxycarbonyl)aminopiperidin-1-yl]-3-butenoic acid
2-(4-Boc-aminopiperidin-1-yl)-3-butenoic acid
2-[4-N-(叔丁氧羰基)氨基哌啶-1-基]-3-丁烯酸
2-(4-Boc-氨基哌啶-1-基)-3-丁烯酸
CAS Number
870703-76-7
MDL Number
MFCD07784357
PubChem SID
162230149
24883948
PubChem CID
16217929

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
653365 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3132398  H Acceptors
H Donor LogD (pH = 5.5) -1.4119962 
LogD (pH = 7.4) -1.43137  Log P -1.4118726 
Molar Refractivity 75.2355 cm3 Polarizability 29.524708 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
166-170 °C expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
37/38-41-50 expand Show data source
Safety Statements
26-36/37/39-60-61 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H24N2O4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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