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

C12H21FN2O3 — CID 122123965

IUPAC1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC(F)CCNC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C12H21FN2O3/c1-8-5-10(11(16)17)7-15(6-8)12(18)14-4-3-9(2)13/h8-10H,3-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyJBZBEZBGSUBCGZ-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.49
Rot. Bonds4

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

1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122123965) has the molecular formula C12H21FN2O3 and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122123965
Molecular FormulaC12H21FN2O3
Molecular Weight260.31 g/mol
Exact Mass260.15
IUPAC Name1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC(F)CCNC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C12H21FN2O3/c1-8-5-10(11(16)17)7-15(6-8)12(18)14-4-3-9(2)13/h8-10H,3-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyJBZBEZBGSUBCGZ-UHFFFAOYSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid (CID 122123965) is 1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid is CC(F)CCNC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is JBZBEZBGSUBCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O3/c1-8-5-10(11(16)17)7-15(6-8)12(18)14-4-3-9(2)13/h8-10H,3-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid?
1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122123965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).