methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate

C12H13NO3 — CID 658845

IUPACmethyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)NCC1c1ccccc1
InChIInChI=1S/C12H13NO3/c1-16-12(15)10-9(7-13-11(10)14)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,13,14)
InChIKeyBVVGHABCKLTFML-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.69
Rot. Bonds2

About methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate

methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate (PubChem CID 658845) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
PubChem CID658845
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)NCC1c1ccccc1
InChIInChI=1S/C12H13NO3/c1-16-12(15)10-9(7-13-11(10)14)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,13,14)
InChIKeyBVVGHABCKLTFML-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Oxo-4-phenylpyrrolidine-3-carboxylic acid
CID 2836868
Ethyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 313653
2,N-Dibenzyl-malonamic acid ethyl ester
CID 2836855
N-Benzyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 561109
Ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 659775
Methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-isopropylphenyl)propanoate
CID 2768159
(2R,4S)-5-Biphenyl-4-yl-4-(2-carboxy-acetylamino)-2-methyl-pentanoic acid
CID 10474239
Methyl 4-{[(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino}butanoate
CID 657561
Malonamic acid, 2-ethyl-2-phenyl-N-(2-(1-pyrrolidinyl)ethyl)-, ethyl ester
CID 56820
Ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate
CID 3071507
methyl (2R)-2-phenyl-2-[(2S)-pyrrolidin-2-yl]acetate;hydrochloride
CID 49796218
Methyl 2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 51354592

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate (CID 658845) is methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate is COC(=O)C1C(=O)NCC1c1ccccc1.
What is the InChIKey of methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is BVVGHABCKLTFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-12(15)10-9(7-13-11(10)14)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,13,14).
What are the key properties of methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate?
methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 658845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).