1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid

C13H14Cl2N2O3 — CID 82832872

IUPAC1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2cc(Cl)c(N)c(Cl)c2)CC1C(=O)O
InChIInChI=1S/C13H14Cl2N2O3/c1-6-4-17(5-8(6)13(19)20)12(18)7-2-9(14)11(16)10(15)3-7/h2-3,6,8H,4-5,16H2,1H3,(H,19,20)
InChIKeyOQUCORZLCFYJDC-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.37
Rot. Bonds2

About 1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid

1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 82832872) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID82832872
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2cc(Cl)c(N)c(Cl)c2)CC1C(=O)O
InChIInChI=1S/C13H14Cl2N2O3/c1-6-4-17(5-8(6)13(19)20)12(18)7-2-9(14)11(16)10(15)3-7/h2-3,6,8H,4-5,16H2,1H3,(H,19,20)
InChIKeyOQUCORZLCFYJDC-UHFFFAOYSA-N
XLogP2.37
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.37
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

(4-amino-3,5-dichlorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 82832883
1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81322982
(3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112181
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
(4-amino-3,5-dichlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901173
(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085408
(3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952644
4-methyl-1-(5-methylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 114819005
(3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953519
(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085428
1-(3,6-dichloropyridazine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720662
1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722081

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 82832872) is 1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)c2cc(Cl)c(N)c(Cl)c2)CC1C(=O)O.
What is the InChIKey of 1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OQUCORZLCFYJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-6-4-17(5-8(6)13(19)20)12(18)7-2-9(14)11(16)10(15)3-7/h2-3,6,8H,4-5,16H2,1H3,(H,19,20).
What are the key properties of 1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 317.17 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82832872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).