methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate

C19H25FN2O3 — CID 118100849

IUPACmethyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2NCC[C@@H]2C2CCCCC2)c(F)c1
InChIInChI=1S/C19H25FN2O3/c1-25-19(24)13-7-8-16(15(20)11-13)22-18(23)17-14(9-10-21-17)12-5-3-2-4-6-12/h7-8,11-12,14,17,21H,2-6,9-10H2,1H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyFTHLBWLHCMESNW-PBHICJAKSA-N
MW348.42 g/mol
LogP3.11
Rot. Bonds4

About methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate

methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate (PubChem CID 118100849) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate
PubChem CID118100849
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Namemethyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2NCC[C@@H]2C2CCCCC2)c(F)c1
InChIInChI=1S/C19H25FN2O3/c1-25-19(24)13-7-8-16(15(20)11-13)22-18(23)17-14(9-10-21-17)12-5-3-2-4-6-12/h7-8,11-12,14,17,21H,2-6,9-10H2,1H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyFTHLBWLHCMESNW-PBHICJAKSA-N
XLogP3.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate 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
3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102779420
4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 118101089
methyl 4-fluoro-3-[[(2S)-piperidine-2-carbonyl]amino]benzoate
CID 103920674
methyl 4-methyl-3-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
CID 102777692
methyl 4-[(4-cyclopentyloxybenzoyl)amino]-3-fluorobenzoate
CID 86891052
methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride
CID 118088806
methyl 4-(cyclopropylamino)-3-fluorobenzoate
CID 139271670
methyl 4-(carbamoylamino)-3-fluorobenzoate
CID 142338466
methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
CID 102778214
methyl 3-methyl-4-(piperidine-2-carbonylamino)benzoate
CID 43712698
(2S)-3-cyclohexyl-N-[4-[(2-fluorophenyl)sulfonylcarbamoyl]phenyl]pyrrolidine-2-carboxamide
CID 130409737

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate (CID 118100849) is methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate is COC(=O)c1ccc(NC(=O)[C@H]2NCC[C@@H]2C2CCCCC2)c(F)c1.
What is the InChIKey of methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate?
The InChIKey is FTHLBWLHCMESNW-PBHICJAKSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-25-19(24)13-7-8-16(15(20)11-13)22-18(23)17-14(9-10-21-17)12-5-3-2-4-6-12/h7-8,11-12,14,17,21H,2-6,9-10H2,1H3,(H,22,23)/t14-,17+/m1/s1.
What are the key properties of methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate?
methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate has a molecular weight of 348.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate is sourced from PubChem (CID 118100849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).