2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid

C16H30N2O2 — CID 63074577

IUPAC2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid
SMILESCCC(C)N1CCN(C2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C16H30N2O2/c1-3-13(2)17-9-11-18(12-10-17)15-8-6-4-5-7-14(15)16(19)20/h13-15H,3-12H2,1-2H3,(H,19,20)
InChIKeyJFUFKKMSWYYAGI-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.44
Rot. Bonds4

About 2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid

2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid (PubChem CID 63074577) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid
PubChem CID63074577
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid
SMILESCCC(C)N1CCN(C2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C16H30N2O2/c1-3-13(2)17-9-11-18(12-10-17)15-8-6-4-5-7-14(15)16(19)20/h13-15H,3-12H2,1-2H3,(H,19,20)
InChIKeyJFUFKKMSWYYAGI-UHFFFAOYSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid (CID 63074577) is 2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid is CCC(C)N1CCN(C2CCCCCC2C(=O)O)CC1.
What is the InChIKey of 2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid?
The InChIKey is JFUFKKMSWYYAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-3-13(2)17-9-11-18(12-10-17)15-8-6-4-5-7-14(15)16(19)20/h13-15H,3-12H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid?
2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid has a molecular weight of 282.43 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63074577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).