benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate

C14H18F3NO3 — CID 98010092

IUPACbenzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OCc1ccccc1)[C@H](O)C(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-9(2)11(12(19)14(15,16)17)18-13(20)21-8-10-6-4-3-5-7-10/h3-7,9,11-12,19H,8H2,1-2H3,(H,18,20)/t11-,12+/m1/s1
InChIKeySESFXBYSHTUGNX-NEPJUHHUSA-N
MW305.30 g/mol
LogP2.86
Rot. Bonds5

About benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate

benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate (PubChem CID 98010092) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
PubChem CID98010092
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Namebenzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OCc1ccccc1)[C@H](O)C(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-9(2)11(12(19)14(15,16)17)18-13(20)21-8-10-6-4-3-5-7-10/h3-7,9,11-12,19H,8H2,1-2H3,(H,18,20)/t11-,12+/m1/s1
InChIKeySESFXBYSHTUGNX-NEPJUHHUSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate
CID 14134880
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
CID 10179685
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11750488
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate (CID 98010092) is benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate is CC(C)[C@@H](NC(=O)OCc1ccccc1)[C@H](O)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate?
The InChIKey is SESFXBYSHTUGNX-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-9(2)11(12(19)14(15,16)17)18-13(20)21-8-10-6-4-3-5-7-10/h3-7,9,11-12,19H,8H2,1-2H3,(H,18,20)/t11-,12+/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate?
benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate has a molecular weight of 305.30 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate is sourced from PubChem (CID 98010092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).