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

ChemBase ID: 795684
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:795684 http://www.chembase.cn/molecule-795684.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)-Boc-3-AMino-3-phenylpropan-1-ol
CAS Number
718611-17-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O95 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

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

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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