4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid

C10H16FNO3 — CID 121200958

IUPAC4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCCC(CF)C1
InChIInChI=1S/C10H16FNO3/c11-6-8-2-1-5-12(7-8)9(13)3-4-10(14)15/h8H,1-7H2,(H,14,15)
InChIKeyPGDHIQZNJQROJU-UHFFFAOYSA-N
MW217.24 g/mol
LogP1.06
Rot. Bonds4

About 4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid

4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 121200958) has the molecular formula C10H16FNO3 and a molecular weight of 217.24 g/mol. Its IUPAC name is 4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid
PubChem CID121200958
Molecular FormulaC10H16FNO3
Molecular Weight217.24 g/mol
Exact Mass217.11
IUPAC Name4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCCC(CF)C1
InChIInChI=1S/C10H16FNO3/c11-6-8-2-1-5-12(7-8)9(13)3-4-10(14)15/h8H,1-7H2,(H,14,15)
InChIKeyPGDHIQZNJQROJU-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Acetylpiperidine-4-carboxylic acid
CID 117255
1-Propionyl-4-piperidinecarboxylic acid
CID 685155
1-(3-Methylbutanoyl)-4-piperidinecarboxylic acid
CID 16769238
1-(2-Methylpropanoyl)piperidine-4-carboxylic acid
CID 16770959
1-(Carbonofluoridoyl)piperidine-4-carboxylic acid
CID 143488886
4-Oxo-4-(piperidin-1-yl)butanoic acid
CID 792860
1-(2,2,2-Trifluoroacetyl)piperidine-4-carboxylic acid
CID 4552138
4-(4-Carbamoylpiperidin-1-yl)-4-oxobutanoic acid
CID 2826389
4-oxo-4-[(3R)-3-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 129365559
1-(3,3,3-Trifluoropropanoyl)piperidine-4-carboxylic acid
CID 16772983
1-(2,2-Difluoro-4-methylpentanoyl)piperidine-4-carboxylic acid
CID 57700500
1-(2-Fluoroacetyl)piperidine-4-carboxylic acid
CID 58282584

Frequently Asked Questions

What is the IUPAC name of 4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid (CID 121200958) is 4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCCC(CF)C1.
What is the InChIKey of 4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is PGDHIQZNJQROJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO3/c11-6-8-2-1-5-12(7-8)9(13)3-4-10(14)15/h8H,1-7H2,(H,14,15).
What are the key properties of 4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid?
4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 217.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(fluoromethyl)piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 121200958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).