methyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C12H12ClNO3 — CID 2883552

IUPACmethyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H12ClNO3/c1-17-12(16)8-6-11(15)14(7-8)10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeyBLHLROXXSQXSHY-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.87
Rot. Bonds2

About methyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 2883552) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID2883552
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Namemethyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H12ClNO3/c1-17-12(16)8-6-11(15)14(7-8)10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeyBLHLROXXSQXSHY-UHFFFAOYSA-N
XLogP1.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.87
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-(4-Chlorophenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 217803
1-(3-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2804434
Methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 577835
5-Oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 2737107
Methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 2883829
1-(2-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2889673
1-(4-Chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 6462900
1-(4-Chlorophenyl)-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 6463672
1-(4-Chlorophenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 6497603
1-(4-Chlorophenyl)-2-pyrrolidinone
CID 2724713
1-(3,4-Dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 83734455

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 2883552) is methyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BLHLROXXSQXSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-17-12(16)8-6-11(15)14(7-8)10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 253.69 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2883552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).