methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate

C17H14O4 — CID 132961943

IUPACmethyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)O[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C17H14O4/c1-20-16(19)17(13-10-6-3-7-11-13)15(21-17)14(18)12-8-4-2-5-9-12/h2-11,15H,1H3/t15-,17-/m1/s1
InChIKeyUTUHLKFTVXLCNK-NVXWUHKLSA-N
MW282.30 g/mol
LogP2.34
Rot. Bonds4

About methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate

methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate (PubChem CID 132961943) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate
PubChem CID132961943
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Namemethyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)O[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C17H14O4/c1-20-16(19)17(13-10-6-3-7-11-13)15(21-17)14(18)12-8-4-2-5-9-12/h2-11,15H,1H3/t15-,17-/m1/s1
InChIKeyUTUHLKFTVXLCNK-NVXWUHKLSA-N
XLogP2.34
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
CID 14041908
methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate
CID 10538992
methyl 2-benzoyloxirane-2-carboxylate
CID 14685242
(4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone
CID 135068718
dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate
CID 12722356
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate
CID 102035757
phenyl-[(2'S)-spiro[9H-anthracene-10,3'-oxirane]-2'-yl]methanone
CID 27152870
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 135069666
(2,4-dibenzoyl-5-methyl-5-phenyloxolan-3-yl)-phenylmethanone
CID 571414
methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate
CID 23083549

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate (CID 132961943) is methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate is COC(=O)[C@]1(c2ccccc2)O[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate?
The InChIKey is UTUHLKFTVXLCNK-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H14O4/c1-20-16(19)17(13-10-6-3-7-11-13)15(21-17)14(18)12-8-4-2-5-9-12/h2-11,15H,1H3/t15-,17-/m1/s1.
What are the key properties of methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate?
methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate is sourced from PubChem (CID 132961943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).