1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone

C11H11NO2 — CID 822979

IUPAC1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone
SMILESCC(=O)[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C11H11NO2/c1-8(13)11-7-10(12-14-11)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3/t11-/m0/s1
InChIKeyPVMHBTFGOMDWET-NSHDSACASA-N
MW189.21 g/mol
LogP1.77
Rot. Bonds2

About 1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone

1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone (PubChem CID 822979) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone
PubChem CID822979
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone
SMILESCC(=O)[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C11H11NO2/c1-8(13)11-7-10(12-14-11)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3/t11-/m0/s1
InChIKeyPVMHBTFGOMDWET-NSHDSACASA-N
XLogP1.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
CID 162314316
(2R)-2-methyl-1-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-4-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]butane-1,4-dione
CID 124714563
(2R)-2-methyl-1,4-bis[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]butane-1,4-dione
CID 7373147
(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078820
N-(2-methylpropoxy)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 115410297
3-methyl-2-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 43353871
[(4R,5R)-2,2-dimethyl-4,5-diphenyl-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]imidazolidin-1-yl]-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 99727422
N-cyclopentyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46489182
benzyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 14998593
2,2-dimethyl-3-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 81369512
N-(2-methoxyphenyl)-N-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51121534
N-[(2S)-1-hydroxybutan-2-yl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 104981037

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone?
The IUPAC name of 1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone (CID 822979) is 1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone.
What is the SMILES notation for 1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone?
The canonical SMILES for 1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone is CC(=O)[C@@H]1CC(c2ccccc2)=NO1.
What is the InChIKey of 1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone?
The InChIKey is PVMHBTFGOMDWET-NSHDSACASA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(13)11-7-10(12-14-11)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone?
1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone has a molecular weight of 189.21 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone is sourced from PubChem (CID 822979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).