methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate

C12H13NO3 — CID 75525946

IUPACmethyl 5-oxo-2-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCC(=O)N1
InChIInChI=1S/C12H13NO3/c1-16-11(15)12(8-7-10(14)13-12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)
InChIKeyHLOOCRWCJLJVDH-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.96
Rot. Bonds2

About methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate

methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate (PubChem CID 75525946) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-2-phenylpyrrolidine-2-carboxylate
PubChem CID75525946
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 5-oxo-2-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCC(=O)N1
InChIInChI=1S/C12H13NO3/c1-16-11(15)12(8-7-10(14)13-12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)
InChIKeyHLOOCRWCJLJVDH-UHFFFAOYSA-N
XLogP0.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate (CID 75525946) is methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate is COC(=O)C1(c2ccccc2)CCC(=O)N1.
What is the InChIKey of methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate?
The InChIKey is HLOOCRWCJLJVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-11(15)12(8-7-10(14)13-12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14).
What are the key properties of methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate?
methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 75525946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).