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718611-17-7 molecular structure
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tert-butyl N-[(1S)-3-hydroxy-1-phenylpropyl]carbamate

ChemBase ID: 52969
Molecular Formular: C14H21NO3
Molecular Mass: 251.32144
Monoisotopic Mass: 251.15214354
SMILES and InChIs

SMILES:
C(C[C@@H](c1ccccc1)NC(=O)OC(C)(C)C)O
Canonical SMILES:
OCC[C@@H](c1ccccc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-12(9-10-16)11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKey:
SMEMODSNLZWKBF-LBPRGKRZSA-N

Cite this record

CBID:52969 http://www.chembase.cn/molecule-52969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1S)-3-hydroxy-1-phenylpropyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1S)-3-hydroxy-1-phenylpropyl]carbamate
Synonyms
(S)-N-Boc-3-amino-3-phenyl-propan-1-ol
(S)-Boc-3-Amino-3-phenylpropan-1-ol
CAS Number
718611-17-7
MDL Number
MFCD09025325
PubChem SID
162057732
PubChem CID
7172194

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7172194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.390169  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 27.577805 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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