benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate

C14H18F2N2O4 — CID 58908879

IUPACbenzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate
SMILESCC(F)(F)CC(NC(=O)OCc1ccccc1)C(O)C(N)=O
InChIInChI=1S/C14H18F2N2O4/c1-14(15,16)7-10(11(19)12(17)20)18-13(21)22-8-9-5-3-2-4-6-9/h2-6,10-11,19H,7-8H2,1H3,(H2,17,20)(H,18,21)
InChIKeyPVKOHFOLGUCIAD-UHFFFAOYSA-N
MW316.30 g/mol
LogP1.17
Rot. Bonds7

About benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate

benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate (PubChem CID 58908879) has the molecular formula C14H18F2N2O4 and a molecular weight of 316.30 g/mol. Its IUPAC name is benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate
PubChem CID58908879
Molecular FormulaC14H18F2N2O4
Molecular Weight316.30 g/mol
Exact Mass316.12
IUPAC Namebenzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate
SMILESCC(F)(F)CC(NC(=O)OCc1ccccc1)C(O)C(N)=O
InChIInChI=1S/C14H18F2N2O4/c1-14(15,16)7-10(11(19)12(17)20)18-13(21)22-8-9-5-3-2-4-6-9/h2-6,10-11,19H,7-8H2,1H3,(H2,17,20)(H,18,21)
InChIKeyPVKOHFOLGUCIAD-UHFFFAOYSA-N
XLogP1.17
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
CID 10179685
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57125389
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate?
The IUPAC name of benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate (CID 58908879) is benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate.
What is the SMILES notation for benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate?
The canonical SMILES for benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate is CC(F)(F)CC(NC(=O)OCc1ccccc1)C(O)C(N)=O.
What is the InChIKey of benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate?
The InChIKey is PVKOHFOLGUCIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O4/c1-14(15,16)7-10(11(19)12(17)20)18-13(21)22-8-9-5-3-2-4-6-9/h2-6,10-11,19H,7-8H2,1H3,(H2,17,20)(H,18,21).
What are the key properties of benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate?
benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate has a molecular weight of 316.30 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate is sourced from PubChem (CID 58908879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).