[(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate

C18H21NO4 — CID 46221328

IUPAC[(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate
SMILESC=CC[C@]1([C@@H](OC(C)=O)C(C)C)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C18H21NO4/c1-5-11-18(15(12(2)3)22-13(4)20)17(21)19-16(23-18)14-9-7-6-8-10-14/h5-10,12,15H,1,11H2,2-4H3/t15-,18+/m0/s1
InChIKeySTEBCKALGXXYRI-MAUKXSAKSA-N
MW315.37 g/mol
LogP2.89
Rot. Bonds6

About [(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate

[(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate (PubChem CID 46221328) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate.

Molecular Properties

Compound Name[(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate
PubChem CID46221328
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate
SMILESC=CC[C@]1([C@@H](OC(C)=O)C(C)C)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C18H21NO4/c1-5-11-18(15(12(2)3)22-13(4)20)17(21)19-16(23-18)14-9-7-6-8-10-14/h5-10,12,15H,1,11H2,2-4H3/t15-,18+/m0/s1
InChIKeySTEBCKALGXXYRI-MAUKXSAKSA-N
XLogP2.89
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate with MolForge

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Related Compounds

methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 25229394
(4s,5s)-2-Phenyl-4-(methoxycarbonyl)-5-isopropyloxazoline
CID 398460
methyl (4R,5S)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11032196
5-Methyl-2-phenyl-1,3-oxazol-4-one
CID 11788573
[(E,1R)-1-[(4S)-4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate
CID 10927275
[(E,1S)-1-[(4S)-4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylprop-2-enyl] acetate
CID 11101230
(5R)-5-methyl-5-[(3S)-5-methylhexa-1,4-dien-3-yl]-2-phenyl-1,3-oxazol-4-one
CID 11231005
5-(2-Methylpropyl)-2-phenyl-1,3-oxazol-4-one
CID 11447269
(5R)-5-[(1S)-1-(cyclohexen-1-yl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one
CID 12123228
2-Phenyl-5-prop-2-enyl-1,3-oxazol-4-one
CID 46221327
5-Butyl-2-phenyl-1,3-oxazol-4-one
CID 85951550
2-Phenyl-5-propan-2-yl-1,3-oxazol-4-one
CID 85951552

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate?
The IUPAC name of [(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate (CID 46221328) is [(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate.
What is the SMILES notation for [(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate?
The canonical SMILES for [(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate is C=CC[C@]1([C@@H](OC(C)=O)C(C)C)OC(c2ccccc2)=NC1=O.
What is the InChIKey of [(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate?
The InChIKey is STEBCKALGXXYRI-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H21NO4/c1-5-11-18(15(12(2)3)22-13(4)20)17(21)19-16(23-18)14-9-7-6-8-10-14/h5-10,12,15H,1,11H2,2-4H3/t15-,18+/m0/s1.
What are the key properties of [(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate?
[(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate has a molecular weight of 315.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate is sourced from PubChem (CID 46221328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).