3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid

C13H14Cl2N2O3 — CID 82832976

IUPAC3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCN(C(=O)Nc2c(Cl)cc(C(=O)O)cc2Cl)C1
InChIInChI=1S/C13H14Cl2N2O3/c1-7-2-3-17(6-7)13(20)16-11-9(14)4-8(12(18)19)5-10(11)15/h4-5,7H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyRRKIEOLZSIDMSN-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.57
Rot. Bonds2

About 3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid

3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 82832976) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID82832976
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCN(C(=O)Nc2c(Cl)cc(C(=O)O)cc2Cl)C1
InChIInChI=1S/C13H14Cl2N2O3/c1-7-2-3-17(6-7)13(20)16-11-9(14)4-8(12(18)19)5-10(11)15/h4-5,7H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyRRKIEOLZSIDMSN-UHFFFAOYSA-N
XLogP3.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid
CID 82830554
3,5-dichloro-4-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 82812003
N-(2-chloro-4,6-dimethylphenyl)-4-methylpiperidine-1-carboxamide
CID 108987995
3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
CID 114411862
3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 82811744
3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 114679494
3,5-dichloro-2-[(2-methylmorpholine-4-carbonyl)amino]benzoic acid
CID 61188726
N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
CID 144845950
N-(4-acetylphenyl)-3-methylpyrrolidine-1-carboxamide
CID 61347422
3,5-dichloro-4-[[2-(cyclopropylamino)acetyl]amino]benzoic acid
CID 82830861
(2-chloro-5-hydroxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 106501471
3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 58258658

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid (CID 82832976) is 3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid is CC1CCN(C(=O)Nc2c(Cl)cc(C(=O)O)cc2Cl)C1.
What is the InChIKey of 3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is RRKIEOLZSIDMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-7-2-3-17(6-7)13(20)16-11-9(14)4-8(12(18)19)5-10(11)15/h4-5,7H,2-3,6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 317.17 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 82832976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).