phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate

C16H13NO4 — CID 13150870

IUPACphenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
SMILESO=C(Nc1ccccc1)C1OC1C(=O)Oc1ccccc1
InChIInChI=1S/C16H13NO4/c18-15(17-11-7-3-1-4-8-11)13-14(21-13)16(19)20-12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)
InChIKeyQXPSURJRHXCHCL-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.00
Rot. Bonds4

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

phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate (PubChem CID 13150870) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namephenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
PubChem CID13150870
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Namephenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
SMILESO=C(Nc1ccccc1)C1OC1C(=O)Oc1ccccc1
InChIInChI=1S/C16H13NO4/c18-15(17-11-7-3-1-4-8-11)13-14(21-13)16(19)20-12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)
InChIKeyQXPSURJRHXCHCL-UHFFFAOYSA-N
XLogP2.00
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate?
The IUPAC name of phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate (CID 13150870) is phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate.
What is the SMILES notation for phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate?
The canonical SMILES for phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate is O=C(Nc1ccccc1)C1OC1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate?
The InChIKey is QXPSURJRHXCHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-15(17-11-7-3-1-4-8-11)13-14(21-13)16(19)20-12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18).
What are the key properties of phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate?
phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate has a molecular weight of 283.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate is sourced from PubChem (CID 13150870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).