4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid

C18H23FN2O3 — CID 118101089

IUPAC4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H]2NCC[C@H]2C2CCCCC2)cc1F
InChIInChI=1S/C18H23FN2O3/c19-15-10-12(6-7-14(15)18(23)24)21-17(22)16-13(8-9-20-16)11-4-2-1-3-5-11/h6-7,10-11,13,16,20H,1-5,8-9H2,(H,21,22)(H,23,24)/t13-,16-/m0/s1
InChIKeyJHJULMRGFSFUSO-BBRMVZONSA-N
MW334.39 g/mol
LogP3.02
Rot. Bonds4

About 4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid

4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid (PubChem CID 118101089) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is 4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
PubChem CID118101089
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H]2NCC[C@H]2C2CCCCC2)cc1F
InChIInChI=1S/C18H23FN2O3/c19-15-10-12(6-7-14(15)18(23)24)21-17(22)16-13(8-9-20-16)11-4-2-1-3-5-11/h6-7,10-11,13,16,20H,1-5,8-9H2,(H,21,22)(H,23,24)/t13-,16-/m0/s1
InChIKeyJHJULMRGFSFUSO-BBRMVZONSA-N
XLogP3.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-cyclohexyl-N-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 130409697
2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid
CID 107795041
N-(3-fluoro-4-hydroxyphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893200
methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate
CID 118100849
(2S)-3-cyclohexyl-N-[4-[(2-fluorophenyl)sulfonylcarbamoyl]phenyl]pyrrolidine-2-carboxamide
CID 130409737
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409953
5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid
CID 102893095
2-fluoro-4-[(2-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107796245
4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid
CID 103791574
4-(azepane-2-carbonylamino)-2-hydroxybenzoic acid
CID 64564014
methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride
CID 118088806
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 126493458

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid (CID 118101089) is 4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)[C@H]2NCC[C@H]2C2CCCCC2)cc1F.
What is the InChIKey of 4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
The InChIKey is JHJULMRGFSFUSO-BBRMVZONSA-N. The full InChI is InChI=1S/C18H23FN2O3/c19-15-10-12(6-7-14(15)18(23)24)21-17(22)16-13(8-9-20-16)11-4-2-1-3-5-11/h6-7,10-11,13,16,20H,1-5,8-9H2,(H,21,22)(H,23,24)/t13-,16-/m0/s1.
What are the key properties of 4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid?
4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid has a molecular weight of 334.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 118101089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).