1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid

C17H22FNO4 — CID 122118917

IUPAC1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCCOc2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO4/c1-12-9-13(17(21)22)11-19(10-12)16(20)3-2-8-23-15-6-4-14(18)5-7-15/h4-7,12-13H,2-3,8-11H2,1H3,(H,21,22)
InChIKeyKBCSGDHHCYTKNR-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.55
Rot. Bonds6

About 1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid

1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118917) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122118917
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCCOc2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO4/c1-12-9-13(17(21)22)11-19(10-12)16(20)3-2-8-23-15-6-4-14(18)5-7-15/h4-7,12-13H,2-3,8-11H2,1H3,(H,21,22)
InChIKeyKBCSGDHHCYTKNR-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-fluorophenoxy)butylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122228
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
1-[2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119547
(3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951748
1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118652
1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118061
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122118846
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119410463
1-[2-(2,5-difluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118895
1-[2-(4-fluorophenoxy)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122962
(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 125135098

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid (CID 122118917) is 1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)CCCOc2ccc(F)cc2)C1.
What is the InChIKey of 1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is KBCSGDHHCYTKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-12-9-13(17(21)22)11-19(10-12)16(20)3-2-8-23-15-6-4-14(18)5-7-15/h4-7,12-13H,2-3,8-11H2,1H3,(H,21,22).
What are the key properties of 1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid?
1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).