1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid

C13H13Cl2NO3 — CID 102775267

IUPAC1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)c2ccc(Cl)cc2Cl)C1C(=O)O
InChIInChI=1S/C13H13Cl2NO3/c1-7-4-5-16(11(7)13(18)19)12(17)9-3-2-8(14)6-10(9)15/h2-3,6-7,11H,4-5H2,1H3,(H,18,19)
InChIKeyBJBAZTJPSQRLMZ-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.93
Rot. Bonds2

About 1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid

1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102775267) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is 1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102775267
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)c2ccc(Cl)cc2Cl)C1C(=O)O
InChIInChI=1S/C13H13Cl2NO3/c1-7-4-5-16(11(7)13(18)19)12(17)9-3-2-8(14)6-10(9)15/h2-3,6-7,11H,4-5H2,1H3,(H,18,19)
InChIKeyBJBAZTJPSQRLMZ-UHFFFAOYSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069786
1-(2-chloro-4,5-difluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069594
1-(4-fluoro-2-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775873
3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 102775425
(2,4-dichlorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672241
1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364519
1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069840
1-(2,5-dichlorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421356
2-[1-(2,4-dichlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372414
(2,4-dichlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 5060806
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dichlorophenyl)methanone
CID 43594594
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(2,4-dichlorophenyl)methanone
CID 115963362

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102775267) is 1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(=O)c2ccc(Cl)cc2Cl)C1C(=O)O.
What is the InChIKey of 1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is BJBAZTJPSQRLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-7-4-5-16(11(7)13(18)19)12(17)9-3-2-8(14)6-10(9)15/h2-3,6-7,11H,4-5H2,1H3,(H,18,19).
What are the key properties of 1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 302.16 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).