methyl 2-oxo-4-phenylpyrrolidine-1-carboxylate

C12H13NO3 — CID 2843063

IUPACmethyl 2-oxo-4-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccccc2)CC1=O
InChIInChI=1S/C12H13NO3/c1-16-12(15)13-8-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyXILWLZAQQFDBMU-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.77
Rot. Bonds1

About methyl 2-oxo-4-phenylpyrrolidine-1-carboxylate

methyl 2-oxo-4-phenylpyrrolidine-1-carboxylate (PubChem CID 2843063) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-oxo-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-4-phenylpyrrolidine-1-carboxylate
PubChem CID2843063
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-oxo-4-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccccc2)CC1=O
InChIInChI=1S/C12H13NO3/c1-16-12(15)13-8-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyXILWLZAQQFDBMU-UHFFFAOYSA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-oxo-4-phenylpyrrolidine-1-carboxylate (CID 2843063) is methyl 2-oxo-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-oxo-4-phenylpyrrolidine-1-carboxylate is COC(=O)N1CC(c2ccccc2)CC1=O.
What is the InChIKey of methyl 2-oxo-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is XILWLZAQQFDBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-12(15)13-8-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of methyl 2-oxo-4-phenylpyrrolidine-1-carboxylate?
methyl 2-oxo-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 2843063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).