benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate

C17H16F3NO3 — CID 11782745

IUPACbenzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H]([C@@H](O)c1ccccc1)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)15(14(22)13-9-5-2-6-10-13)21-16(23)24-11-12-7-3-1-4-8-12/h1-10,14-15,22H,11H2,(H,21,23)/t14-,15-/m0/s1
InChIKeyQIPWEMRODOLTDP-GJZGRUSLSA-N
MW339.31 g/mol
LogP3.58
Rot. Bonds5

About benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate (PubChem CID 11782745) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
PubChem CID11782745
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Namebenzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H]([C@@H](O)c1ccccc1)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)15(14(22)13-9-5-2-6-10-13)21-16(23)24-11-12-7-3-1-4-8-12/h1-10,14-15,22H,11H2,(H,21,23)/t14-,15-/m0/s1
InChIKeyQIPWEMRODOLTDP-GJZGRUSLSA-N
XLogP3.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
(2R,3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 15839659
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate (CID 11782745) is benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H]([C@@H](O)c1ccccc1)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate?
The InChIKey is QIPWEMRODOLTDP-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H16F3NO3/c18-17(19,20)15(14(22)13-9-5-2-6-10-13)21-16(23)24-11-12-7-3-1-4-8-12/h1-10,14-15,22H,11H2,(H,21,23)/t14-,15-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate has a molecular weight of 339.31 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11782745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).