[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid

C27H40FNO4 — CID 144996301

IUPAC[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid
SMILESCC1CC2CC(C1)CC(C)(COc1cc(F)c(C(=O)N3CCCC3)cc1C(C)C)C2.O=CO
InChIInChI=1S/C26H38FNO2.CH2O2/c1-17(2)21-12-22(25(29)28-7-5-6-8-28)23(27)13-24(21)30-16-26(4)14-19-9-18(3)10-20(11-19)15-26;2-1-3/h12-13,17-20H,5-11,14-16H2,1-4H3;1H,(H,2,3)
InChIKeyBIHSXNZVXZEINZ-UHFFFAOYSA-N
MW461.62 g/mol
LogP6.12
Rot. Bonds5

About [4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid

[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid (PubChem CID 144996301) has the molecular formula C27H40FNO4 and a molecular weight of 461.62 g/mol. Its IUPAC name is [4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid.

Molecular Properties

Compound Name[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid
PubChem CID144996301
Molecular FormulaC27H40FNO4
Molecular Weight461.62 g/mol
Exact Mass461.29
IUPAC Name[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid
SMILESCC1CC2CC(C1)CC(C)(COc1cc(F)c(C(=O)N3CCCC3)cc1C(C)C)C2.O=CO
InChIInChI=1S/C26H38FNO2.CH2O2/c1-17(2)21-12-22(25(29)28-7-5-6-8-28)23(27)13-24(21)30-16-26(4)14-19-9-18(3)10-20(11-19)15-26;2-1-3/h12-13,17-20H,5-11,14-16H2,1-4H3;1H,(H,2,3)
InChIKeyBIHSXNZVXZEINZ-UHFFFAOYSA-N
XLogP6.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.62
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 138699771
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate
CID 144996052
5-cyclopropyl-4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-N-methyl-N-(4-oxobutyl)benzamide
CID 138699761
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
[5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone
CID 126636591
benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid
CID 144996317
(5-fluoro-2-methoxy-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 164882856
[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]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone
CID 138700159
[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
4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid
CID 163779750

Frequently Asked Questions

What is the IUPAC name of [4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid?
The IUPAC name of [4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid (CID 144996301) is [4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid.
What is the SMILES notation for [4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid?
The canonical SMILES for [4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid is CC1CC2CC(C1)CC(C)(COc1cc(F)c(C(=O)N3CCCC3)cc1C(C)C)C2.O=CO.
What is the InChIKey of [4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid?
The InChIKey is BIHSXNZVXZEINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FNO2.CH2O2/c1-17(2)21-12-22(25(29)28-7-5-6-8-28)23(27)13-24(21)30-16-26(4)14-19-9-18(3)10-20(11-19)15-26;2-1-3/h12-13,17-20H,5-11,14-16H2,1-4H3;1H,(H,2,3).
What are the key properties of [4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid?
[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid has a molecular weight of 461.62 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluoro-5-propan-2-ylphenyl]-pyrrolidin-1-ylmethanone;formic acid is sourced from PubChem (CID 144996301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).