(4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one

C15H23F2NO3 — CID 22849148

IUPAC(4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one
SMILESCC(CC1CCC(C[C@H]2COC(=O)N2)CC1)C(=O)C(F)F
InChIInChI=1S/C15H23F2NO3/c1-9(13(19)14(16)17)6-10-2-4-11(5-3-10)7-12-8-21-15(20)18-12/h9-12,14H,2-8H2,1H3,(H,18,20)/t9?,10?,11?,12-/m0/s1
InChIKeySSJCAWNWGMBDJK-ROAFRPBMSA-N
MW303.35 g/mol
LogP3.15
Rot. Bonds6

About (4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one

(4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 22849148) has the molecular formula C15H23F2NO3 and a molecular weight of 303.35 g/mol. Its IUPAC name is (4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one
PubChem CID22849148
Molecular FormulaC15H23F2NO3
Molecular Weight303.35 g/mol
Exact Mass303.16
IUPAC Name(4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one
SMILESCC(CC1CCC(C[C@H]2COC(=O)N2)CC1)C(=O)C(F)F
InChIInChI=1S/C15H23F2NO3/c1-9(13(19)14(16)17)6-10-2-4-11(5-3-10)7-12-8-21-15(20)18-12/h9-12,14H,2-8H2,1H3,(H,18,20)/t9?,10?,11?,12-/m0/s1
InChIKeySSJCAWNWGMBDJK-ROAFRPBMSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one (CID 22849148) is (4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one is CC(CC1CCC(C[C@H]2COC(=O)N2)CC1)C(=O)C(F)F.
What is the InChIKey of (4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is SSJCAWNWGMBDJK-ROAFRPBMSA-N. The full InChI is InChI=1S/C15H23F2NO3/c1-9(13(19)14(16)17)6-10-2-4-11(5-3-10)7-12-8-21-15(20)18-12/h9-12,14H,2-8H2,1H3,(H,18,20)/t9?,10?,11?,12-/m0/s1.
What are the key properties of (4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one?
(4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 303.35 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-(4,4-difluoro-2-methyl-3-oxobutyl)cyclohexyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 22849148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).