1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid

C28H38FNO4 — CID 138699937

IUPAC1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CCCC4(C)C(=O)O)cc3C3CC3)(C1)C2
InChIInChI=1S/C28H38FNO4/c1-17-9-19-10-18(2)14-28(13-17,15-19)16-34-24-12-23(29)22(11-21(24)20-5-6-20)25(31)30-8-4-7-27(30,3)26(32)33/h11-12,17-20H,4-10,13-16H2,1-3H3,(H,32,33)
InChIKeyKPHPPWOJECTIPQ-UHFFFAOYSA-N
MW471.61 g/mol
LogP6.01
Rot. Bonds6

About 1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid

1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 138699937) has the molecular formula C28H38FNO4 and a molecular weight of 471.61 g/mol. Its IUPAC name is 1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID138699937
Molecular FormulaC28H38FNO4
Molecular Weight471.61 g/mol
Exact Mass471.28
IUPAC Name1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CCCC4(C)C(=O)O)cc3C3CC3)(C1)C2
InChIInChI=1S/C28H38FNO4/c1-17-9-19-10-18(2)14-28(13-17,15-19)16-34-24-12-23(29)22(11-21(24)20-5-6-20)25(31)30-8-4-7-27(30,3)26(32)33/h11-12,17-20H,4-10,13-16H2,1-3H3,(H,32,33)
InChIKeyKPHPPWOJECTIPQ-UHFFFAOYSA-N
XLogP6.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate
CID 118653810
[5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 138699771
(2S,3S)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 138699490
(2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 138700113
[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 138699863
[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 138699943
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
(2S,3R,4R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
CID 118653607
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid (CID 138699937) is 1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid is CC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CCCC4(C)C(=O)O)cc3C3CC3)(C1)C2.
What is the InChIKey of 1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is KPHPPWOJECTIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO4/c1-17-9-19-10-18(2)14-28(13-17,15-19)16-34-24-12-23(29)22(11-21(24)20-5-6-20)25(31)30-8-4-7-27(30,3)26(32)33/h11-12,17-20H,4-10,13-16H2,1-3H3,(H,32,33).
What are the key properties of 1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 471.61 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138699937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).