methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate

C12H13NO3 — CID 2883829

IUPACmethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C12H13NO3/c1-16-12(15)9-7-11(14)13(8-9)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyOIAHHVOKOCPNJP-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.21
Rot. Bonds2

About methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate

methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate (PubChem CID 2883829) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
PubChem CID2883829
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C12H13NO3/c1-16-12(15)9-7-11(14)13(8-9)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyOIAHHVOKOCPNJP-UHFFFAOYSA-N
XLogP1.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 217785
1-(2,3-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2927147
1-(4-Fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2912652
methyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 667795
Methyl 1-(4-ethylphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 2902946
1-(3-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2911491
1-(3,5-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741834
1-(2-Ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2968626
1-(4-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741827
1-(3-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2804434
1-(4-Bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2912208
ethyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 2140509

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate (CID 2883829) is methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is OIAHHVOKOCPNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-12(15)9-7-11(14)13(8-9)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 2883829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).