1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid

C11H11ClN2O3 — CID 168691853

IUPAC1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESNc1cc(Cl)ccc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H11ClN2O3/c12-7-1-2-9(8(13)4-7)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5,13H2,(H,16,17)
InChIKeyCVOBZIAVKKZSBZ-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.36
Rot. Bonds2

About 1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691853) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691853
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESNc1cc(Cl)ccc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H11ClN2O3/c12-7-1-2-9(8(13)4-7)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5,13H2,(H,16,17)
InChIKeyCVOBZIAVKKZSBZ-UHFFFAOYSA-N
XLogP1.36
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691824
1-(2-amino-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691859
1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691682
1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 81262940
1-(3-aminonaphthalen-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692175
1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691584
1-(2-acetamido-5-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690527
1-(2-amino-4-chlorophenyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168660818
1-(2-amino-5-iodophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691866
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697954
1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691005

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691853) is 1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid is Nc1cc(Cl)ccc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is CVOBZIAVKKZSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-7-1-2-9(8(13)4-7)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5,13H2,(H,16,17).
What are the key properties of 1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 254.67 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).