1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid

C12H21FN2O3 — CID 122123916

IUPAC1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCCCCF)C1
InChIInChI=1S/C12H21FN2O3/c1-9-6-10(11(16)17)8-15(7-9)12(18)14-5-3-2-4-13/h9-10H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyLQXYGDMATUGZMS-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.49
Rot. Bonds5

About 1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid

1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122123916) has the molecular formula C12H21FN2O3 and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122123916
Molecular FormulaC12H21FN2O3
Molecular Weight260.31 g/mol
Exact Mass260.15
IUPAC Name1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCCCCF)C1
InChIInChI=1S/C12H21FN2O3/c1-9-6-10(11(16)17)8-15(7-9)12(18)14-5-3-2-4-13/h9-10H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyLQXYGDMATUGZMS-UHFFFAOYSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid (CID 122123916) is 1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCCCCF)C1.
What is the InChIKey of 1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is LQXYGDMATUGZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O3/c1-9-6-10(11(16)17)8-15(7-9)12(18)14-5-3-2-4-13/h9-10H,2-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid?
1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122123916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).