1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid

C18H22FNO4 — CID 122118066

IUPAC1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CC(C)C(=O)c2cccc(F)c2)C1
InChIInChI=1S/C18H22FNO4/c1-11-6-14(18(23)24)10-20(9-11)16(21)7-12(2)17(22)13-4-3-5-15(19)8-13/h3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,23,24)
InChIKeyYLBCRNBBCYIOTR-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.60
Rot. Bonds5

About 1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid

1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118066) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122118066
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CC(C)C(=O)c2cccc(F)c2)C1
InChIInChI=1S/C18H22FNO4/c1-11-6-14(18(23)24)10-20(9-11)16(21)7-12(2)17(22)13-4-3-5-15(19)8-13/h3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,23,24)
InChIKeyYLBCRNBBCYIOTR-UHFFFAOYSA-N
XLogP2.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112351
1-[2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119547
4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
CID 119517719
1-[2-(2,5-difluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118895
4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione
CID 119593688
1-(3-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbutane-1,4-dione
CID 71984258
4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
CID 119622521
1-(3-benzamido-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119404
1-[2-[(3-chlorobenzoyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117429
1-[2-[(3-methoxybenzoyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117490
1-(3-fluoro-5-methylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118872
1-[2-(4-fluorophenyl)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117274

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid (CID 122118066) is 1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)CC(C)C(=O)c2cccc(F)c2)C1.
What is the InChIKey of 1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is YLBCRNBBCYIOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-11-6-14(18(23)24)10-20(9-11)16(21)7-12(2)17(22)13-4-3-5-15(19)8-13/h3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,23,24).
What are the key properties of 1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid?
1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).