tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate

C21H26FNO3 — CID 58604016

IUPACtert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1cc(F)cc(Cc2ccccc2)c1
InChIInChI=1S/C21H26FNO3/c1-21(2,3)26-20(25)23-19(14-24)13-17-10-16(11-18(22)12-17)9-15-7-5-4-6-8-15/h4-8,10-12,19,24H,9,13-14H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyBHWKQWBWGHHTQI-IBGZPJMESA-N
MW359.44 g/mol
LogP3.84
Rot. Bonds6

About tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate (PubChem CID 58604016) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
PubChem CID58604016
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Nametert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1cc(F)cc(Cc2ccccc2)c1
InChIInChI=1S/C21H26FNO3/c1-21(2,3)26-20(25)23-19(14-24)13-17-10-16(11-18(22)12-17)9-15-7-5-4-6-8-15/h4-8,10-12,19,24H,9,13-14H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyBHWKQWBWGHHTQI-IBGZPJMESA-N
XLogP3.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate;(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160652173
tert-butyl N-[(2R)-1-hydroxy-3-(3-methyl-4-phenylphenyl)propan-2-yl]carbamate
CID 145184605
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate
CID 58972245
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-(1-hydroxy-5,6-diphenylhexan-2-yl)carbamate
CID 19082099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate (CID 58604016) is tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)Cc1cc(F)cc(Cc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate?
The InChIKey is BHWKQWBWGHHTQI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26FNO3/c1-21(2,3)26-20(25)23-19(14-24)13-17-10-16(11-18(22)12-17)9-15-7-5-4-6-8-15/h4-8,10-12,19,24H,9,13-14H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate has a molecular weight of 359.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 58604016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).