4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid

C13H23FN2O2 — CID 115055714

IUPAC4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid
SMILESCN1CCC(N2CCCC(F)(C(=O)O)CC2)CC1
InChIInChI=1S/C13H23FN2O2/c1-15-8-3-11(4-9-15)16-7-2-5-13(14,6-10-16)12(17)18/h11H,2-10H2,1H3,(H,17,18)
InChIKeyXSZMYYSRPRNLPZ-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.36
Rot. Bonds2

About 4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid

4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid (PubChem CID 115055714) has the molecular formula C13H23FN2O2 and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid
PubChem CID115055714
Molecular FormulaC13H23FN2O2
Molecular Weight258.34 g/mol
Exact Mass258.17
IUPAC Name4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid
SMILESCN1CCC(N2CCCC(F)(C(=O)O)CC2)CC1
InChIInChI=1S/C13H23FN2O2/c1-15-8-3-11(4-9-15)16-7-2-5-13(14,6-10-16)12(17)18/h11H,2-10H2,1H3,(H,17,18)
InChIKeyXSZMYYSRPRNLPZ-UHFFFAOYSA-N
XLogP1.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid?
The IUPAC name of 4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid (CID 115055714) is 4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid?
The canonical SMILES for 4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid is CN1CCC(N2CCCC(F)(C(=O)O)CC2)CC1.
What is the InChIKey of 4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid?
The InChIKey is XSZMYYSRPRNLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2O2/c1-15-8-3-11(4-9-15)16-7-2-5-13(14,6-10-16)12(17)18/h11H,2-10H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid?
4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(1-methylpiperidin-4-yl)azepane-4-carboxylic acid is sourced from PubChem (CID 115055714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).