(4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one

C13H21F2NO3 — CID 54052496

IUPAC(4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](CC2CCCCC2)N1[C@@H](O)CC(F)F
InChIInChI=1S/C13H21F2NO3/c14-11(15)7-12(17)16-10(8-19-13(16)18)6-9-4-2-1-3-5-9/h9-12,17H,1-8H2/t10-,12-/m0/s1
InChIKeyLTWZEBGJWGPFIP-JQWIXIFHSA-N
MW277.31 g/mol
LogP2.75
Rot. Bonds5

About (4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one

(4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one (PubChem CID 54052496) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is (4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one
PubChem CID54052496
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name(4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](CC2CCCCC2)N1[C@@H](O)CC(F)F
InChIInChI=1S/C13H21F2NO3/c14-11(15)7-12(17)16-10(8-19-13(16)18)6-9-4-2-1-3-5-9/h9-12,17H,1-8H2/t10-,12-/m0/s1
InChIKeyLTWZEBGJWGPFIP-JQWIXIFHSA-N
XLogP2.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

5-[Cyclohexyl(difluoro)methyl]-3-methyl-1,3-oxazolidin-2-one
CID 101432698
trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 134966129
(4S)-4-(cyclohexylmethyl)-3-(3,3-difluoro-2-oxopropyl)-1,3-oxazolidin-2-one
CID 54063360
2-(4,4-Difluorocyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 66900266
(4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 143486936
3-(2-Amino-3-cyclohexyl-1-hydroxypropyl)-1,3-oxazolidin-2-one
CID 17845988
(4S)-4-(cyclohexylmethyl)-3-(3-hydroxypentyl)-1,3-oxazolidin-2-one
CID 18632974
4-(Cyclohexylmethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid
CID 19909170
4-(Cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 21654838
(4S)-4-(cyclohexylmethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid
CID 22842561
4-Cyclohexyl-3-methyl-1,3-oxazolidin-2-one
CID 67550689
4-Cyclohexyl-3-propan-2-yl-1,3-oxazolidin-2-one
CID 68103604

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one (CID 54052496) is (4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](CC2CCCCC2)N1[C@@H](O)CC(F)F.
What is the InChIKey of (4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one?
The InChIKey is LTWZEBGJWGPFIP-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H21F2NO3/c14-11(15)7-12(17)16-10(8-19-13(16)18)6-9-4-2-1-3-5-9/h9-12,17H,1-8H2/t10-,12-/m0/s1.
What are the key properties of (4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one?
(4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one has a molecular weight of 277.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 54052496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).