(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C38H40N2O5 — CID 159791502

IUPAC(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(=O)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.CC(C)[C@@H]1NC(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO3.C18H19NO2/c1-14(2)18-20(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-19(23)21(18)15(3)22;1-13(2)16-18(21-17(20)19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h4-14,18H,1-3H3;3-13,16H,1-2H3,(H,19,20)/t18-;16-/m00/s1
InChIKeyNIPQHDIEHILTTG-DWBCTQMISA-N
MW604.75 g/mol
LogP7.65
Rot. Bonds6

About (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 159791502) has the molecular formula C38H40N2O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID159791502
Molecular FormulaC38H40N2O5
Molecular Weight604.75 g/mol
Exact Mass604.29
IUPAC Name(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(=O)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.CC(C)[C@@H]1NC(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO3.C18H19NO2/c1-14(2)18-20(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-19(23)21(18)15(3)22;1-13(2)16-18(21-17(20)19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h4-14,18H,1-3H3;3-13,16H,1-2H3,(H,19,20)/t18-;16-/m00/s1
InChIKeyNIPQHDIEHILTTG-DWBCTQMISA-N
XLogP7.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4R)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11300512
(4R)-5,5-diphenyl-3-propanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15854117
5,5-diphenyl-4-propan-2-yl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 5251096
3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102166389
(4R)-3-[(2R,3S,4S)-3,5-dihydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363114
5,5-bis(4-methylphenyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90471050
2-[3-oxo-3-(2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]isoindole-1,3-dione
CID 85319366
(4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11069733
(4S)-3-(1-methylsulfanylethyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10832063
(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 161027478
(4S)-3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139309212
(4S)-3-(2-fluoro-3-hydroxy-2-methylpent-4-enoyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138733883

Frequently Asked Questions

What is the IUPAC name of (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 159791502) is (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(=O)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.CC(C)[C@@H]1NC(=O)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is NIPQHDIEHILTTG-DWBCTQMISA-N. The full InChI is InChI=1S/C20H21NO3.C18H19NO2/c1-14(2)18-20(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-19(23)21(18)15(3)22;1-13(2)16-18(21-17(20)19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h4-14,18H,1-3H3;3-13,16H,1-2H3,(H,19,20)/t18-;16-/m00/s1.
What are the key properties of (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 604.75 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 159791502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).