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876379-22-5 molecular structure
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benzyl (3S)-3-{[(tert-butoxy)carbonyl]amino}piperidine-1-carboxylate

ChemBase ID: 288919
Molecular Formular: C18H26N2O4
Molecular Mass: 334.41004
Monoisotopic Mass: 334.18925732
SMILES and InChIs

SMILES:
O=C(N[C@@H]1CN(C(=O)OCc2ccccc2)CCC1)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H]1CCCN(C1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C18H26N2O4/c1-18(2,3)24-16(21)19-15-10-7-11-20(12-15)17(22)23-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKey:
SIONIIVXRCVHFL-HNNXBMFYSA-N

Cite this record

CBID:288919 http://www.chembase.cn/molecule-288919.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (3S)-3-{[(tert-butoxy)carbonyl]amino}piperidine-1-carboxylate
IUPAC Traditional name
benzyl (3S)-3-[(tert-butoxycarbonyl)amino]piperidine-1-carboxylate
Synonyms
(S)-1-Cbz-3-Boc-Aminopiperidine
CAS Number
876379-22-5
PubChem SID
180674450
PubChem CID
50999241

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD214716 Please log in.
Data Source Data ID
PubChem 50999241 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.551383  H Acceptors
H Donor LogD (pH = 5.5) 2.9215062 
LogD (pH = 7.4) 2.9215062  Log P 2.9215062 
Molar Refractivity 90.5295 cm3 Polarizability 35.513367 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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