4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid

C15H28N2O2 — CID 54914355

IUPAC4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid
SMILESCC(C)N1CCC(C(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C15H28N2O2/c1-13(2)16-11-7-15(8-12-16,14(18)19)17-9-5-3-4-6-10-17/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyITHOMMGKYIVJPT-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.19
Rot. Bonds3

About 4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid

4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid (PubChem CID 54914355) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid
PubChem CID54914355
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid
SMILESCC(C)N1CCC(C(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C15H28N2O2/c1-13(2)16-11-7-15(8-12-16,14(18)19)17-9-5-3-4-6-10-17/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyITHOMMGKYIVJPT-UHFFFAOYSA-N
XLogP2.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid?
The IUPAC name of 4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid (CID 54914355) is 4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid is CC(C)N1CCC(C(=O)O)(N2CCCCCC2)CC1.
What is the InChIKey of 4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid?
The InChIKey is ITHOMMGKYIVJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-13(2)16-11-7-15(8-12-16,14(18)19)17-9-5-3-4-6-10-17/h13H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid?
4-(azepan-1-yl)-1-propan-2-ylpiperidine-4-carboxylic acid has a molecular weight of 268.40 g/mol, XLogP of 2.19, 3 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-propan-2-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 54914355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).