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436867-72-0 molecular structure
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1-benzyl-3-{[(tert-butoxy)carbonyl]amino}piperidine-3-carboxylic acid

ChemBase ID: 812931
Molecular Formular: C18H26N2O4
Molecular Mass: 334.41004
Monoisotopic Mass: 334.18925732
SMILES and InChIs

SMILES:
C1CCN(CC1(C(=O)O)NC(=O)OC(C)(C)C)Cc1ccccc1
Canonical SMILES:
O=C(NC1(CCCN(C1)Cc1ccccc1)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C18H26N2O4/c1-17(2,3)24-16(23)19-18(15(21)22)10-7-11-20(13-18)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,19,23)(H,21,22)
InChIKey:
BDMWQPJZSIGIBM-UHFFFAOYSA-N

Cite this record

CBID:812931 http://www.chembase.cn/molecule-812931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-{[(tert-butoxy)carbonyl]amino}piperidine-3-carboxylic acid
IUPAC Traditional name
1-benzyl-3-[(tert-butoxycarbonyl)amino]piperidine-3-carboxylic acid
Synonyms
1-BENZYL-3-BOC-AMINO-PIPERIDINE-3-CARBOXYLIC ACID
CAS Number
436867-72-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33699 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33699 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1451538  H Acceptors
H Donor LogD (pH = 5.5) 0.055000495 
LogD (pH = 7.4) 0.014761064  Log P 0.05485858 
Molar Refractivity 90.7591 cm3 Polarizability 35.648575 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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