(2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C24H32FNO4 — CID 130184706

IUPAC(2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCC(C)(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)CC1
InChIInChI=1S/C24H32FNO4/c1-15-7-9-24(2,10-8-15)14-30-21-13-19(25)18(12-17(21)16-5-6-16)22(27)26-11-3-4-20(26)23(28)29/h12-13,15-16,20H,3-11,14H2,1-2H3,(H,28,29)/t15?,20-,24?/m0/s1
InChIKeyITHUXUZYDFSVTB-QOTJCZOLSA-N
MW417.52 g/mol
LogP4.99
Rot. Bonds6

About (2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 130184706) has the molecular formula C24H32FNO4 and a molecular weight of 417.52 g/mol. Its IUPAC name is (2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID130184706
Molecular FormulaC24H32FNO4
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name(2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCC(C)(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)CC1
InChIInChI=1S/C24H32FNO4/c1-15-7-9-24(2,10-8-15)14-30-21-13-19(25)18(12-17(21)16-5-6-16)22(27)26-11-3-4-20(26)23(28)29/h12-13,15-16,20H,3-11,14H2,1-2H3,(H,28,29)/t15?,20-,24?/m0/s1
InChIKeyITHUXUZYDFSVTB-QOTJCZOLSA-N
XLogP4.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 118653560
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 138699790
tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 129315162
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(1,5,7-trifluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 138699680
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 138699860
[5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 138699771
(2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 138699881
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056
(2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 137442505
(2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653854

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 130184706) is (2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is CC1CCC(C)(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)CC1.
What is the InChIKey of (2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ITHUXUZYDFSVTB-QOTJCZOLSA-N. The full InChI is InChI=1S/C24H32FNO4/c1-15-7-9-24(2,10-8-15)14-30-21-13-19(25)18(12-17(21)16-5-6-16)22(27)26-11-3-4-20(26)23(28)29/h12-13,15-16,20H,3-11,14H2,1-2H3,(H,28,29)/t15?,20-,24?/m0/s1.
What are the key properties of (2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 417.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130184706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).