3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid

C13H14Cl2N2O3 — CID 61206711

IUPAC3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCCN1C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H14Cl2N2O3/c1-7-3-2-4-17(7)13(20)16-11-9(12(18)19)5-8(14)6-10(11)15/h5-7H,2-4H2,1H3,(H,16,20)(H,18,19)
InChIKeyXCFFJYCZWPYFFH-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.71
Rot. Bonds2

About 3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid

3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 61206711) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID61206711
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCCN1C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H14Cl2N2O3/c1-7-3-2-4-17(7)13(20)16-11-9(12(18)19)5-8(14)6-10(11)15/h5-7H,2-4H2,1H3,(H,16,20)(H,18,19)
InChIKeyXCFFJYCZWPYFFH-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-4-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 82812003
3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63112365
3,5-dichloro-2-[(2-methylmorpholine-4-carbonyl)amino]benzoic acid
CID 61188726
3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548806
2,3-dimethyl-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63022107
3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid
CID 61201944
3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 82811744
2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 113281211
3,5-dichloro-2-[(2-methyloxolane-3-carbonyl)amino]benzoic acid
CID 79750383
3,5-dichloro-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
CID 114411913
3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid
CID 81499089
3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182305

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid (CID 61206711) is 3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid is CC1CCCN1C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is XCFFJYCZWPYFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-7-3-2-4-17(7)13(20)16-11-9(12(18)19)5-8(14)6-10(11)15/h5-7H,2-4H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 317.17 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 61206711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).