2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid

C20H26FNO5 — CID 120688810

IUPAC2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid
SMILESCOc1ccc(C(=O)CCC(=O)NC2CCCCCCC2C(=O)O)cc1F
InChIInChI=1S/C20H26FNO5/c1-27-18-10-8-13(12-15(18)21)17(23)9-11-19(24)22-16-7-5-3-2-4-6-14(16)20(25)26/h8,10,12,14,16H,2-7,9,11H2,1H3,(H,22,24)(H,25,26)
InChIKeyUNQYMWPWSQKZIU-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.34
Rot. Bonds7

About 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid

2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid (PubChem CID 120688810) has the molecular formula C20H26FNO5 and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid
PubChem CID120688810
Molecular FormulaC20H26FNO5
Molecular Weight379.43 g/mol
Exact Mass379.18
IUPAC Name2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid
SMILESCOc1ccc(C(=O)CCC(=O)NC2CCCCCCC2C(=O)O)cc1F
InChIInChI=1S/C20H26FNO5/c1-27-18-10-8-13(12-15(18)21)17(23)9-11-19(24)22-16-7-5-3-2-4-6-14(16)20(25)26/h8,10,12,14,16H,2-7,9,11H2,1H3,(H,22,24)(H,25,26)
InChIKeyUNQYMWPWSQKZIU-UHFFFAOYSA-N
XLogP3.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid with MolForge

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Related Compounds

4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-pyrrolidin-3-ylbutanamide
CID 119450584
N-cycloheptyl-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 17457747
3-cyclopentyl-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 43474035
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991607
3-fluoro-N-[2-(N'-hydroxycarbamimidoyl)cyclopentyl]-4-methoxybenzamide
CID 76978535
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64815928
trans-(1S,2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 124572084
4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352903
N-[2-(chloromethyl)cyclohexyl]-3-fluoro-4-methoxybenzamide
CID 106366906
1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456270
N-(2-amino-2-methylpropyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanamide
CID 119626874

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid?
The IUPAC name of 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid (CID 120688810) is 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid is COc1ccc(C(=O)CCC(=O)NC2CCCCCCC2C(=O)O)cc1F.
What is the InChIKey of 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid?
The InChIKey is UNQYMWPWSQKZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO5/c1-27-18-10-8-13(12-15(18)21)17(23)9-11-19(24)22-16-7-5-3-2-4-6-14(16)20(25)26/h8,10,12,14,16H,2-7,9,11H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid?
2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid has a molecular weight of 379.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid is sourced from PubChem (CID 120688810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).