[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone

C26H34FNO2 — CID 138699950

IUPAC[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(C2CCC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)N1CCCC1
InChIInChI=1S/C26H34FNO2/c27-23-12-24(30-16-26-13-17-8-18(14-26)10-19(9-17)15-26)21(20-4-3-5-20)11-22(23)25(29)28-6-1-2-7-28/h11-12,17-20H,1-10,13-16H2
InChIKeyJUNJYAUKESDQMR-UHFFFAOYSA-N
MW411.56 g/mol
LogP5.92
Rot. Bonds5

About [4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone

[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 138699950) has the molecular formula C26H34FNO2 and a molecular weight of 411.56 g/mol. Its IUPAC name is [4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
PubChem CID138699950
Molecular FormulaC26H34FNO2
Molecular Weight411.56 g/mol
Exact Mass411.26
IUPAC Name[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(C2CCC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)N1CCCC1
InChIInChI=1S/C26H34FNO2/c27-23-12-24(30-16-26-13-17-8-18(14-26)10-19(9-17)15-26)21(20-4-3-5-20)11-22(23)25(29)28-6-1-2-7-28/h11-12,17-20H,1-10,13-16H2
InChIKeyJUNJYAUKESDQMR-UHFFFAOYSA-N
XLogP5.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate
CID 144996052
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone
CID 138700159
3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid
CID 137458173
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidin-2-one
CID 130184715
1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone
CID 149376902
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056
methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate
CID 118653810
[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 138699943
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone (CID 138699950) is [4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(C2CCC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)N1CCCC1.
What is the InChIKey of [4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is JUNJYAUKESDQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO2/c27-23-12-24(30-16-26-13-17-8-18(14-26)10-19(9-17)15-26)21(20-4-3-5-20)11-22(23)25(29)28-6-1-2-7-28/h11-12,17-20H,1-10,13-16H2.
What are the key properties of [4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone?
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 411.56 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 138699950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).