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67299-52-9 molecular structure
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(1s,4s)-4-{[(benzyloxy)carbonyl]amino}cyclohexane-1-carboxylic acid

ChemBase ID: 797895
Molecular Formular: C15H19NO4
Molecular Mass: 277.31566
Monoisotopic Mass: 277.13140809
SMILES and InChIs

SMILES:
[C@H]1(CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)O
Canonical SMILES:
O=C(N[C@@H]1CC[C@@H](CC1)C(=O)O)OCc1ccccc1
InChI:
InChI=1S/C15H19NO4/c17-14(18)12-6-8-13(9-7-12)16-15(19)20-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,19)(H,17,18)/t12-,13+
InChIKey:
ZVMICQYOGWAOSU-BETUJISGSA-N

Cite this record

CBID:797895 http://www.chembase.cn/molecule-797895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1s,4s)-4-{[(benzyloxy)carbonyl]amino}cyclohexane-1-carboxylic acid
IUPAC Traditional name
(1s,4s)-4-{[(benzyloxy)carbonyl]amino}cyclohexane-1-carboxylic acid
Synonyms
(1s,4s)-4-(benzyloxycarbonylamino)cyclohexanecarboxylic acid
CAS Number
67299-52-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9958 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9958 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1939383  H Acceptors
H Donor LogD (pH = 5.5) 1.234743 
LogD (pH = 7.4) -0.47840485  Log P 2.5591671 
Molar Refractivity 72.8529 cm3 Polarizability 28.611038 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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