4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid

C14H17FN2O3 — CID 63187702

IUPAC4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid
SMILESCCC1(C(=O)Nc2ccc(C(=O)O)cc2F)CCNC1
InChIInChI=1S/C14H17FN2O3/c1-2-14(5-6-16-8-14)13(20)17-11-4-3-9(12(18)19)7-10(11)15/h3-4,7,16H,2,5-6,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyBXJOBFAUZGLISL-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.85
Rot. Bonds4

About 4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid

4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 63187702) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID63187702
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid
SMILESCCC1(C(=O)Nc2ccc(C(=O)O)cc2F)CCNC1
InChIInChI=1S/C14H17FN2O3/c1-2-14(5-6-16-8-14)13(20)17-11-4-3-9(12(18)19)7-10(11)15/h3-4,7,16H,2,5-6,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyBXJOBFAUZGLISL-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-(2-fluoro-4-methylphenyl)pyrrolidine-3-carboxamide
CID 63138345
N-(2,4-difluorophenyl)-3-ethylpiperidine-3-carboxamide
CID 63132090
N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide
CID 107611749
N-(2,3-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide
CID 63143656
5-[(3-ethylpyrrolidine-3-carbonyl)amino]-2-fluorobenzoic acid
CID 63139894
N-(5-chloro-2-fluorophenyl)-3-ethylpiperidine-3-carboxamide
CID 63130400
3-[(3-ethylpiperidine-3-carbonyl)amino]benzoic acid
CID 63131356
3-ethyl-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 64782595
4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-3-fluorobenzoic acid
CID 122108112
2-[2-[(3-ethylpyrrolidine-3-carbonyl)amino]phenyl]acetic acid
CID 63142475
N-(2-cyano-3-fluorophenyl)-3-ethylpyrrolidine-3-carboxamide
CID 63138813
3-ethyl-N-(2,3,5,6-tetrafluorophenyl)piperidine-3-carboxamide
CID 107641764

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid (CID 63187702) is 4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid is CCC1(C(=O)Nc2ccc(C(=O)O)cc2F)CCNC1.
What is the InChIKey of 4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is BXJOBFAUZGLISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-2-14(5-6-16-8-14)13(20)17-11-4-3-9(12(18)19)7-10(11)15/h3-4,7,16H,2,5-6,8H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid?
4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-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 4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 63187702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).