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

C38H38N2O8 — CID 139070120

IUPAC(4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.C[C@H](Oc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/2C19H19NO4/c2*1-13-17(15-9-5-3-6-10-15)24-19(22)20(13)18(21)14(2)23-16-11-7-4-8-12-16/h2*3-14,17H,1-2H3/t2*13-,14+,17-/m11/s1
InChIKeyGCXYCUXMHSTJAW-BGCGJMPHSA-N
MW650.73 g/mol
LogP7.12
Rot. Bonds8

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

(4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 139070120) has the molecular formula C38H38N2O8 and a molecular weight of 650.73 g/mol. Its IUPAC name is (4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one
PubChem CID139070120
Molecular FormulaC38H38N2O8
Molecular Weight650.73 g/mol
Exact Mass650.26
IUPAC Name(4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.C[C@H](Oc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/2C19H19NO4/c2*1-13-17(15-9-5-3-6-10-15)24-19(22)20(13)18(21)14(2)23-16-11-7-4-8-12-16/h2*3-14,17H,1-2H3/t2*13-,14+,17-/m11/s1
InChIKeyGCXYCUXMHSTJAW-BGCGJMPHSA-N
XLogP7.12
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4R,5S)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 12684921
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10469525
(4S,5R)-3-[(2S)-2-fluoro-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055387
(4R,5S)-3-[(2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11176533
(4R,5S)-4-methyl-3-[(2R)-2-methylheptanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 69090577
4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one
CID 14470147
(4R,5S)-3-(2-ethoxyacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 13438718
(4R,5S)-3-[(2R)-2-hydroxypent-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 13461729
(4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 10944289
(4S,5R)-3-[(Z)-1-hydroxyprop-1-enyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 132917281
(3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid
CID 70989439
(4R,5R)-3-but-2-enoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 91169232

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one (CID 139070120) is (4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one is C[C@H](Oc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.C[C@H](Oc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is GCXYCUXMHSTJAW-BGCGJMPHSA-N. The full InChI is InChI=1S/2C19H19NO4/c2*1-13-17(15-9-5-3-6-10-15)24-19(22)20(13)18(21)14(2)23-16-11-7-4-8-12-16/h2*3-14,17H,1-2H3/t2*13-,14+,17-/m11/s1.
What are the key properties of (4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 650.73 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 139070120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).