(4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one

C16H17NO3 — CID 132578233

IUPAC(4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one
SMILESC[C@]1([C@H]2CCCC(=O)C2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C16H17NO3/c1-16(12-8-5-9-13(18)10-12)15(19)20-14(17-16)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-,16+/m0/s1
InChIKeyOBRHBHPGYLGKIZ-BLLLJJGKSA-N
MW271.32 g/mol
LogP2.51
Rot. Bonds2

About (4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one

(4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one (PubChem CID 132578233) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one
PubChem CID132578233
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one
SMILESC[C@]1([C@H]2CCCC(=O)C2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C16H17NO3/c1-16(12-8-5-9-13(18)10-12)15(19)20-14(17-16)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-,16+/m0/s1
InChIKeyOBRHBHPGYLGKIZ-BLLLJJGKSA-N
XLogP2.51
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one
CID 132578232
(4S)-4-[(1S)-cyclohex-2-en-1-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 11086329
O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate
CID 45123250
4-(2-fluoroprop-2-enyl)-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 101412232
3-(5-ethyl-2-phenyl-1,3-dithian-2-yl)cyclohexan-1-one
CID 135013509
(4S)-4-methyl-4-(3-methylbut-2-enyl)-2-phenyl-1,3-oxazol-5-one
CID 100997260
3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile
CID 13177925
(3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one
CID 100988008
(2R,3S)-2-(4-methoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 832362
(4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one
CID 90183213
(5S)-2-phenyl-9-propan-2-yl-3-oxa-1-azaspiro[4.4]nona-1,8-dien-4-one
CID 11594055
(3R)-3-phenylcyclohexan-1-one
CID 11041212

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one (CID 132578233) is (4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one is C[C@]1([C@H]2CCCC(=O)C2)N=C(c2ccccc2)OC1=O.
What is the InChIKey of (4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is OBRHBHPGYLGKIZ-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H17NO3/c1-16(12-8-5-9-13(18)10-12)15(19)20-14(17-16)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-,16+/m0/s1.
What are the key properties of (4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one?
(4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 271.32 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 132578233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).