1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid

C26H36FNO4 — CID 137458320

IUPAC1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid
SMILESC=CCC(CC)(CC)COc1cc(F)c(C(=O)N2C(C(=O)O)CCC2(C)C)cc1C1CC1
InChIInChI=1S/C26H36FNO4/c1-6-12-26(7-2,8-3)16-32-22-15-20(27)19(14-18(22)17-9-10-17)23(29)28-21(24(30)31)11-13-25(28,4)5/h6,14-15,17,21H,1,7-13,16H2,2-5H3,(H,30,31)
InChIKeyOPDYRVGYSMUXEQ-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.93
Rot. Bonds10

About 1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid

1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 137458320) has the molecular formula C26H36FNO4 and a molecular weight of 445.58 g/mol. Its IUPAC name is 1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid
PubChem CID137458320
Molecular FormulaC26H36FNO4
Molecular Weight445.58 g/mol
Exact Mass445.26
IUPAC Name1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid
SMILESC=CCC(CC)(CC)COc1cc(F)c(C(=O)N2C(C(=O)O)CCC2(C)C)cc1C1CC1
InChIInChI=1S/C26H36FNO4/c1-6-12-26(7-2,8-3)16-32-22-15-20(27)19(14-18(22)17-9-10-17)23(29)28-21(24(30)31)11-13-25(28,4)5/h6,14-15,17,21H,1,7-13,16H2,2-5H3,(H,30,31)
InChIKeyOPDYRVGYSMUXEQ-UHFFFAOYSA-N
XLogP5.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-3-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
CID 130192361
5-cyclopropyl-N-cyclopropylsulfonyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzamide
CID 130457764
5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
CID 130457843
(2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184706
(2S,4S)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 130192396
(2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 130192252
(2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 130192239
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 90016499
4-butoxy-5-cyclopropyl-2-fluorobenzoic acid
CID 86703758
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(2S,4R,5R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 130192392
(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

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid (CID 137458320) is 1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid is C=CCC(CC)(CC)COc1cc(F)c(C(=O)N2C(C(=O)O)CCC2(C)C)cc1C1CC1.
What is the InChIKey of 1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is OPDYRVGYSMUXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FNO4/c1-6-12-26(7-2,8-3)16-32-22-15-20(27)19(14-18(22)17-9-10-17)23(29)28-21(24(30)31)11-13-25(28,4)5/h6,14-15,17,21H,1,7-13,16H2,2-5H3,(H,30,31).
What are the key properties of 1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid?
1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 445.58 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5,5-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137458320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).