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257892-43-6 molecular structure
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tert-butyl N-(3-hydroxy-3-phenylpropyl)carbamate

ChemBase ID: 293666
Molecular Formular: C14H21NO3
Molecular Mass: 251.32144
Monoisotopic Mass: 251.15214354
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)NCCC(O)c1ccccc1
Canonical SMILES:
O=C(OC(C)(C)C)NCCC(c1ccccc1)O
InChI:
InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-10-9-12(16)11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,15,17)
InChIKey:
UHMCJSCAZCSSEM-UHFFFAOYSA-N

Cite this record

CBID:293666 http://www.chembase.cn/molecule-293666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(3-hydroxy-3-phenylpropyl)carbamate
IUPAC Traditional name
tert-butyl N-(3-hydroxy-3-phenylpropyl)carbamate
Synonyms
tert-Butyl (3-hydroxy-3-phenylpropyl)carbamate
CAS Number
257892-43-6
MDL Number
MFCD09026397
PubChem SID
180679197
PubChem CID
15431788

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15431788 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.417904  H Acceptors
H Donor LogD (pH = 5.5) 2.0207365 
LogD (pH = 7.4) 2.0207365  Log P 2.0207365 
Molar Refractivity 70.2323 cm3 Polarizability 27.576143 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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