4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid

C13H16BrN3O3 — CID 107814051

IUPAC4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCC(NC(=O)Nc2cc(C(=O)O)ccc2Br)C1
InChIInChI=1S/C13H16BrN3O3/c1-17-5-4-9(7-17)15-13(20)16-11-6-8(12(18)19)2-3-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyJDUOCOAQXJCMBS-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.97
Rot. Bonds3

About 4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid

4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 107814051) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
PubChem CID107814051
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCC(NC(=O)Nc2cc(C(=O)O)ccc2Br)C1
InChIInChI=1S/C13H16BrN3O3/c1-17-5-4-9(7-17)15-13(20)16-11-6-8(12(18)19)2-3-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyJDUOCOAQXJCMBS-UHFFFAOYSA-N
XLogP1.97
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 63189763
4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107813922
4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223434
3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223435
5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 61465254
5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 61465498
4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 107814156
4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
CID 91686982
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963
3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 62711351
4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid
CID 107813964
4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 107814389

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid (CID 107814051) is 4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid is CN1CCC(NC(=O)Nc2cc(C(=O)O)ccc2Br)C1.
What is the InChIKey of 4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is JDUOCOAQXJCMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-17-5-4-9(7-17)15-13(20)16-11-6-8(12(18)19)2-3-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 342.19 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 107814051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).