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106454-69-7 molecular structure
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tert-butyl N-(1-hydroxy-3-phenylpropan-2-yl)carbamate

ChemBase ID: 288324
Molecular Formular: C14H21NO3
Molecular Mass: 251.32144
Monoisotopic Mass: 251.15214354
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)NC(Cc1ccccc1)CO
Canonical SMILES:
OCC(Cc1ccccc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,15,17)
InChIKey:
LDKDMDVMMCXTMO-UHFFFAOYSA-N

Cite this record

CBID:288324 http://www.chembase.cn/molecule-288324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
IUPAC Traditional name
tert-butyl N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
Synonyms
tert-Butyl (1-hydroxy-3-phenylpropan-2-yl)carbamate
Boc-D-Phe-ol
(R)-(+)-(tert-Butoxycarbonylamino)-3-phenyl-1-propanol
N-Boc-D-phenylalaninol
(S)-(-)-(tert-Butoxycarbonylamino)-3-phenyl-1-propanol
Boc-Phe-ol
N-Boc-L-phenylalaninol
N-Boc-D-苯基丙氨酸醇
N-Boc-L-氨基丙醇
CAS Number
106454-69-7
145149-48-0
66605-57-0
MDL Number
MFCD00076976
MFCD00216472
MFCD01457313
Beilstein Number
3652004
PubChem SID
180673855
PubChem CID
545866

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 545866 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.370082  H Acceptors
H Donor LogD (pH = 5.5) 2.2494378 
LogD (pH = 7.4) 2.2494378  Log P 2.2494378 
Molar Refractivity 70.1219 cm3 Polarizability 27.580263 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94-96°C expand Show data source
95-98°C expand Show data source
Optical Rotation
-27 (c=1 in methanol) expand Show data source
TSCA Listed
expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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