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

C13H16FN3O3 — CID 63189763

IUPAC3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCC(NC(=O)Nc2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H16FN3O3/c1-17-5-4-9(7-17)15-13(20)16-11-3-2-8(12(18)19)6-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyUPAFOOIDUSBZQC-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.35
Rot. Bonds3

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

3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 63189763) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
PubChem CID63189763
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCC(NC(=O)Nc2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H16FN3O3/c1-17-5-4-9(7-17)15-13(20)16-11-3-2-8(12(18)19)6-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyUPAFOOIDUSBZQC-UHFFFAOYSA-N
XLogP1.35
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051
4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223434
3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63189730
3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223435
3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid
CID 103064167
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-amino-3,5-difluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 63185966
4-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47368477
3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 62711351
1-(1-methylpiperidin-4-yl)-3-(2,3,4-trifluorophenyl)urea
CID 47133044
3,5-difluoro-4-(methylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
CID 63185967

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid (CID 63189763) is 3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid is CN1CCC(NC(=O)Nc2ccc(C(=O)O)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is UPAFOOIDUSBZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-17-5-4-9(7-17)15-13(20)16-11-3-2-8(12(18)19)6-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 281.29 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63189763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).