methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C13H14ClNO3 — CID 12726693

IUPACmethyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)11-6-7-12(16)15(11)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3
InChIKeyUOVJKYLITXKGCT-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.00
Rot. Bonds3

About methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 12726693) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID12726693
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namemethyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)11-6-7-12(16)15(11)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3
InChIKeyUOVJKYLITXKGCT-UHFFFAOYSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-Chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3243387
(S)-1-(4-(4-chlorobenzylamino)-4-oxobutanoyl)pyrrolidine-2-carboxylic acid
CID 46889286
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-
CID 3042462
(S)-1-Benzyl-5-carboxy-2-pyrrolidinone
CID 10900113
Methyl 1-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 4406324
(S)-Methyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10998904
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, methyl ester
CID 3042457
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-
CID 3042475
dimethyl (2S,4E)-4-[[(2,4-dichlorophenyl)methylamino]methylidene]-5-oxopyrrolidine-1,2-dicarboxylate
CID 156013539
(S)-tert-butyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10564332
(R)-1-Benzyl-5-carboxy-2-pyrrolidinone
CID 23390401

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 12726693) is methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)C1CCC(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is UOVJKYLITXKGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-18-13(17)11-6-7-12(16)15(11)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3.
What are the key properties of methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 12726693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).