(4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one

C13H13NO3 — CID 10944289

IUPAC(4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C13H13NO3/c1-3-11(15)14-9(2)12(17-13(14)16)10-7-5-4-6-8-10/h3-9,12H,1H2,2H3/t9-,12-/m1/s1
InChIKeyCGKTVWUXCNWRJX-BXKDBHETSA-N
MW231.25 g/mol
LogP2.28
Rot. Bonds2

About (4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one

(4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one (PubChem CID 10944289) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
PubChem CID10944289
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C13H13NO3/c1-3-11(15)14-9(2)12(17-13(14)16)10-7-5-4-6-8-10/h3-9,12H,1H2,2H3/t9-,12-/m1/s1
InChIKeyCGKTVWUXCNWRJX-BXKDBHETSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11806905
(4R,5R)-3-but-2-enoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 91169232
4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carboxamide
CID 57349112
(4S,5R)-3-[(Z)-1-hydroxyprop-1-enyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 132917281
(4R,5S)-3-[(2R)-2-hydroxypent-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 13461729
(4R,5S)-4-methyl-3-(2-methylsulfanylacetyl)-5-phenyl-1,3-oxazolidin-2-one
CID 11832333
3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 69375520
(4R,5S)-4-methyl-3-(4-methylpenta-2,3-dien-2-yl)-5-phenyl-1,3-oxazolidin-2-one
CID 139264012
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 129249018
(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-(2-ethoxyacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 13438718

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one (CID 10944289) is (4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one is C=CC(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one?
The InChIKey is CGKTVWUXCNWRJX-BXKDBHETSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-11(15)14-9(2)12(17-13(14)16)10-7-5-4-6-8-10/h3-9,12H,1H2,2H3/t9-,12-/m1/s1.
What are the key properties of (4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one?
(4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one has a molecular weight of 231.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10944289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).