(2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid

C32H36F2NO6+ — CID 118649049

IUPAC(2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[N+]1(C(=O)OCc1ccccc1)C(=O)c1cc(C2CC2)c(OCC23CCC(F)(CC2)CC3)cc1F
InChIInChI=1S/C32H35F2NO6/c33-25-18-27(41-20-31-10-13-32(34,14-11-31)15-12-31)23(22-8-9-22)17-24(25)28(36)35(16-4-7-26(35)29(37)38)30(39)40-19-21-5-2-1-3-6-21/h1-3,5-6,17-18,22,26H,4,7-16,19-20H2/p+1/t26-,31?,32?,35?/m0/s1
InChIKeyLXDJCPJDVDRBBQ-ZYKMZNJQSA-O
MW568.64 g/mol
LogP6.69
Rot. Bonds8

About (2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid

(2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid (PubChem CID 118649049) has the molecular formula C32H36F2NO6+ and a molecular weight of 568.64 g/mol. Its IUPAC name is (2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
PubChem CID118649049
Molecular FormulaC32H36F2NO6+
Molecular Weight568.64 g/mol
Exact Mass568.25
IUPAC Name(2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[N+]1(C(=O)OCc1ccccc1)C(=O)c1cc(C2CC2)c(OCC23CCC(F)(CC2)CC3)cc1F
InChIInChI=1S/C32H35F2NO6/c33-25-18-27(41-20-31-10-13-32(34,14-11-31)15-12-31)23(22-8-9-22)17-24(25)28(36)35(16-4-7-26(35)29(37)38)30(39)40-19-21-5-2-1-3-6-21/h1-3,5-6,17-18,22,26H,4,7-16,19-20H2/p+1/t26-,31?,32?,35?/m0/s1
InChIKeyLXDJCPJDVDRBBQ-ZYKMZNJQSA-O
XLogP6.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid with MolForge

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Related Compounds

[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate
CID 144996052
benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 140765492
(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 90115827
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 118653560
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane
CID 144850073
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 54353737
methyl 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methoxypropanoate
CID 129315065
(6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 118653867
(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid
CID 89487100
benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate
CID 118120704

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid (CID 118649049) is (2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid is O=C(O)[C@@H]1CCC[N+]1(C(=O)OCc1ccccc1)C(=O)c1cc(C2CC2)c(OCC23CCC(F)(CC2)CC3)cc1F.
What is the InChIKey of (2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is LXDJCPJDVDRBBQ-ZYKMZNJQSA-O. The full InChI is InChI=1S/C32H35F2NO6/c33-25-18-27(41-20-31-10-13-32(34,14-11-31)15-12-31)23(22-8-9-22)17-24(25)28(36)35(16-4-7-26(35)29(37)38)30(39)40-19-21-5-2-1-3-6-21/h1-3,5-6,17-18,22,26H,4,7-16,19-20H2/p+1/t26-,31?,32?,35?/m0/s1.
What are the key properties of (2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid?
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 568.64 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-cyclopropyl-2-fluoro-4-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methoxy]benzoyl]-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 118649049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).