5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid

C14H17FN2O3 — CID 63139894

IUPAC5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid
SMILESCCC1(C(=O)Nc2ccc(F)c(C(=O)O)c2)CCNC1
InChIInChI=1S/C14H17FN2O3/c1-2-14(5-6-16-8-14)13(20)17-9-3-4-11(15)10(7-9)12(18)19/h3-4,7,16H,2,5-6,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyCJFRYXUUSTZBGP-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.85
Rot. Bonds4

About 5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid

5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid (PubChem CID 63139894) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid
PubChem CID63139894
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid
SMILESCCC1(C(=O)Nc2ccc(F)c(C(=O)O)c2)CCNC1
InChIInChI=1S/C14H17FN2O3/c1-2-14(5-6-16-8-14)13(20)17-9-3-4-11(15)10(7-9)12(18)19/h3-4,7,16H,2,5-6,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyCJFRYXUUSTZBGP-UHFFFAOYSA-N
XLogP1.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 64782595
N-(3-bromo-4-fluorophenyl)-3-ethylpiperidine-3-carboxamide
CID 104778149
4-[(3-ethylpiperidine-3-carbonyl)amino]-2-methylbenzoic acid
CID 63135020
5-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-2-fluorobenzoic acid
CID 115434908
4-[(1-ethylcyclopentanecarbonyl)amino]-2-fluorobenzoic acid
CID 103925771
3-ethyl-N-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 63140483
4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid
CID 63187702
N-(4-bromo-3-methylphenyl)-3-ethylpyrrolidine-3-carboxamide
CID 63140591
3-ethyl-N-(3-ethylphenyl)pyrrolidine-3-carboxamide
CID 55165902
N-(4-ethoxyphenyl)-3-ethylpyrrolidine-3-carboxamide
CID 63140867
3-ethyl-N-quinoxalin-6-ylpyrrolidine-3-carboxamide
CID 63140174
3-ethyl-N-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 55166292

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid (CID 63139894) is 5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid is CCC1(C(=O)Nc2ccc(F)c(C(=O)O)c2)CCNC1.
What is the InChIKey of 5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid?
The InChIKey is CJFRYXUUSTZBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-2-14(5-6-16-8-14)13(20)17-9-3-4-11(15)10(7-9)12(18)19/h3-4,7,16H,2,5-6,8H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid?
5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid has a molecular weight of 280.30 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 63139894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).