2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid

C15H19FN2O3 — CID 83220591

IUPAC2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
SMILESCCC1CCC(C)N1C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C15H19FN2O3/c1-3-11-6-4-9(2)18(11)15(21)17-13-8-10(16)5-7-12(13)14(19)20/h5,7-9,11H,3-4,6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeySBXCJAYYZANUTA-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.32
Rot. Bonds3

About 2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid

2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid (PubChem CID 83220591) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
PubChem CID83220591
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
SMILESCCC1CCC(C)N1C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C15H19FN2O3/c1-3-11-6-4-9(2)18(11)15(21)17-13-8-10(16)5-7-12(13)14(19)20/h5,7-9,11H,3-4,6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeySBXCJAYYZANUTA-UHFFFAOYSA-N
XLogP3.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 83219059
2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid
CID 61186692
(2-bromo-5-fluorophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83136204
2-[[cyclopropyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61194866
2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
CID 61200169
4-fluoro-2-[(3-hydroxypiperidine-1-carbonyl)amino]benzoic acid
CID 61439185
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 114799068
2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid
CID 62585770
2-[(2-cyclopropylacetyl)amino]-4-fluorobenzoic acid
CID 43358568
(2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 83136633
4-fluoro-2-(piperidine-4-carbonylamino)benzoic acid
CID 61157573
2-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-2-pyridinyl]acetic acid
CID 107340803

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid (CID 83220591) is 2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid is CCC1CCC(C)N1C(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid?
The InChIKey is SBXCJAYYZANUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-3-11-6-4-9(2)18(11)15(21)17-13-8-10(16)5-7-12(13)14(19)20/h5,7-9,11H,3-4,6H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid?
2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid has a molecular weight of 294.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 83220591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).