2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid

C14H18FN3O3 — CID 81497654

IUPAC2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid
SMILESCN(C)C1CCN(C(=O)Nc2c(F)cccc2C(=O)O)C1
InChIInChI=1S/C14H18FN3O3/c1-17(2)9-6-7-18(8-9)14(21)16-12-10(13(19)20)4-3-5-11(12)15/h3-5,9H,6-8H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyURUIXTXQWQTKLJ-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.69
Rot. Bonds3

About 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid

2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid (PubChem CID 81497654) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid
PubChem CID81497654
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid
SMILESCN(C)C1CCN(C(=O)Nc2c(F)cccc2C(=O)O)C1
InChIInChI=1S/C14H18FN3O3/c1-17(2)9-6-7-18(8-9)14(21)16-12-10(13(19)20)4-3-5-11(12)15/h3-5,9H,6-8H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyURUIXTXQWQTKLJ-UHFFFAOYSA-N
XLogP1.69
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(dimethylamino)pyrrolidin-1-yl]-[2-(ethylamino)-3-fluorophenyl]methanone
CID 63174935
2-(azocane-1-carbonylamino)-3-fluorobenzoic acid
CID 81498589
2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63537032
3-fluoro-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 81498008
[4-(dimethylamino)piperidin-1-yl]-[3-fluoro-2-(methylamino)phenyl]methanone
CID 62660653
2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 81498187
3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid
CID 81499089
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 62941573
(3R)-N-(3-chloro-4-fluorophenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 140894275
3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid
CID 81497850
N-(2-fluoro-6-methylphenyl)azetidine-1-carboxamide
CID 134177696
(2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 172646777

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid (CID 81497654) is 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid is CN(C)C1CCN(C(=O)Nc2c(F)cccc2C(=O)O)C1.
What is the InChIKey of 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid?
The InChIKey is URUIXTXQWQTKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-17(2)9-6-7-18(8-9)14(21)16-12-10(13(19)20)4-3-5-11(12)15/h3-5,9H,6-8H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid?
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid has a molecular weight of 295.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 81497654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).