ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate

C12H13NO4 — CID 13150800

IUPACethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1C(=O)Nc1ccccc1
InChIInChI=1S/C12H13NO4/c1-2-16-12(15)10-9(17-10)11(14)13-8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,13,14)
InChIKeyHTZXQIOCUBKYAC-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.96
Rot. Bonds4

About ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate

ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate (PubChem CID 13150800) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
PubChem CID13150800
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1C(=O)Nc1ccccc1
InChIInChI=1S/C12H13NO4/c1-2-16-12(15)10-9(17-10)11(14)13-8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,13,14)
InChIKeyHTZXQIOCUBKYAC-UHFFFAOYSA-N
XLogP0.96
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
CID 13150870
ethyl (1S,2S,3R)-2-(hydrazinecarbonyl)-3-(phenylcarbamoyl)cyclopropane-1-carboxylate
CID 11876592
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
diethyl (4R,5R)-2-(2-phenylethenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 54092539
ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 12051486
CID 131848895
CID 131848895
ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 10343980
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820386
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10619537
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 3-anilino-3-oxopropanoate
CID 3016808

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate (CID 13150800) is ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate is CCOC(=O)C1OC1C(=O)Nc1ccccc1.
What is the InChIKey of ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate?
The InChIKey is HTZXQIOCUBKYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-16-12(15)10-9(17-10)11(14)13-8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate?
ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate is sourced from PubChem (CID 13150800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).