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885275-13-8 molecular structure
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1-[(tert-butoxy)carbonyl]-6-phenylpiperidine-3-carboxylic acid

ChemBase ID: 811095
Molecular Formular: C17H23NO4
Molecular Mass: 305.36882
Monoisotopic Mass: 305.16270822
SMILES and InChIs

SMILES:
C1CC(N(CC1C(=O)O)C(=O)OC(C)(C)C)c1ccccc1
Canonical SMILES:
OC(=O)C1CCC(N(C1)C(=O)OC(C)(C)C)c1ccccc1
InChI:
InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-13(15(19)20)9-10-14(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)
InChIKey:
CALATTICCPJTQS-UHFFFAOYSA-N

Cite this record

CBID:811095 http://www.chembase.cn/molecule-811095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(tert-butoxy)carbonyl]-6-phenylpiperidine-3-carboxylic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-6-phenylpiperidine-3-carboxylic acid
Synonyms
6-PHENYL-PIPERIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER
CAS Number
885275-13-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30146 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30146 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.489245  H Acceptors
H Donor LogD (pH = 5.5) 2.0537055 
LogD (pH = 7.4) 0.28591493  Log P 3.1035728 
Molar Refractivity 82.1992 cm3 Polarizability 32.28234 Å3
Polar Surface Area 66.84 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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