4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid

C14H17FN2O4 — CID 114799068

IUPAC4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(F)cc1NC(=O)N1CCC(CCO)C1
InChIInChI=1S/C14H17FN2O4/c15-10-1-2-11(13(19)20)12(7-10)16-14(21)17-5-3-9(8-17)4-6-18/h1-2,7,9,18H,3-6,8H2,(H,16,21)(H,19,20)
InChIKeyZUHQQEYNVMLBGI-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.76
Rot. Bonds4

About 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid

4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid (PubChem CID 114799068) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
PubChem CID114799068
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(F)cc1NC(=O)N1CCC(CCO)C1
InChIInChI=1S/C14H17FN2O4/c15-10-1-2-11(13(19)20)12(7-10)16-14(21)17-5-3-9(8-17)4-6-18/h1-2,7,9,18H,3-6,8H2,(H,16,21)(H,19,20)
InChIKeyZUHQQEYNVMLBGI-UHFFFAOYSA-N
XLogP1.76
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-fluoro-2-phenoxyphenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 71854681
2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-methylbenzoic acid
CID 114799067
5-fluoro-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64599438
N-(2-fluorophenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 113241349
4-fluoro-2-[(3-hydroxypiperidine-1-carbonyl)amino]benzoic acid
CID 61439185
2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
CID 61200169
2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid
CID 61186692
4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 107814374
N-(2,5-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 115667783
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid
CID 106670745
2-[(2-cyclopropylacetyl)amino]-4-fluorobenzoic acid
CID 43358568
(3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 129393354

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid (CID 114799068) is 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(F)cc1NC(=O)N1CCC(CCO)C1.
What is the InChIKey of 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The InChIKey is ZUHQQEYNVMLBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c15-10-1-2-11(13(19)20)12(7-10)16-14(21)17-5-3-9(8-17)4-6-18/h1-2,7,9,18H,3-6,8H2,(H,16,21)(H,19,20).
What are the key properties of 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid has a molecular weight of 296.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 114799068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).