4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid

C13H24N2O2 — CID 54914400

IUPAC4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C13H24N2O2/c1-14-10-6-13(7-11-14,12(16)17)15-8-4-2-3-5-9-15/h2-11H2,1H3,(H,16,17)
InChIKeyGOJOFEHXYHRNOA-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.41
Rot. Bonds2

About 4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid

4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid (PubChem CID 54914400) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid
PubChem CID54914400
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C13H24N2O2/c1-14-10-6-13(7-11-14,12(16)17)15-8-4-2-3-5-9-15/h2-11H2,1H3,(H,16,17)
InChIKeyGOJOFEHXYHRNOA-UHFFFAOYSA-N
XLogP1.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-(4-methylpiperazin-1-yl)piperidine-4-carboxylic acid
CID 65420100
1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid
CID 65420767
1-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid
CID 114994908
4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid
CID 65077378
4-piperidin-1-ylpiperidine-4-carboxylic acid
CID 22185355
4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid
CID 114991651
3-(azetidin-1-yl)-1-methylazetidine-3-carboxylic acid
CID 105434455
1-ethyl-4-(4-methylpiperazin-1-yl)piperidine-4-carboxylic acid
CID 65421201
1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid
CID 61291228
3-piperidin-1-yloxetane-3-carboxylic acid
CID 105441554
3-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 65419671
1,5-dimethyl-3-piperidin-1-ylpyrrolidine-3-carboxylic acid
CID 81468659

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid?
The IUPAC name of 4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid (CID 54914400) is 4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid is CN1CCC(C(=O)O)(N2CCCCCC2)CC1.
What is the InChIKey of 4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid?
The InChIKey is GOJOFEHXYHRNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-14-10-6-13(7-11-14,12(16)17)15-8-4-2-3-5-9-15/h2-11H2,1H3,(H,16,17).
What are the key properties of 4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid?
4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid has a molecular weight of 240.35 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 54914400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).