4-methylpentyl 2-methylpiperidine-2-carboxylate

C13H25NO2 — CID 104597728

IUPAC4-methylpentyl 2-methylpiperidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1(C)CCCCN1
InChIInChI=1S/C13H25NO2/c1-11(2)7-6-10-16-12(15)13(3)8-4-5-9-14-13/h11,14H,4-10H2,1-3H3
InChIKeySBIMFEFKVDMWGA-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.50
Rot. Bonds5

About 4-methylpentyl 2-methylpiperidine-2-carboxylate

4-methylpentyl 2-methylpiperidine-2-carboxylate (PubChem CID 104597728) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-methylpentyl 2-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 2-methylpiperidine-2-carboxylate
PubChem CID104597728
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-methylpentyl 2-methylpiperidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1(C)CCCCN1
InChIInChI=1S/C13H25NO2/c1-11(2)7-6-10-16-12(15)13(3)8-4-5-9-14-13/h11,14H,4-10H2,1-3H3
InChIKeySBIMFEFKVDMWGA-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methylpentyl 2-methylpiperidine-2-carboxylate 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 4-methylpentyl 2-methylpiperidine-2-carboxylate?
The IUPAC name of 4-methylpentyl 2-methylpiperidine-2-carboxylate (CID 104597728) is 4-methylpentyl 2-methylpiperidine-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 2-methylpiperidine-2-carboxylate?
The canonical SMILES for 4-methylpentyl 2-methylpiperidine-2-carboxylate is CC(C)CCCOC(=O)C1(C)CCCCN1.
What is the InChIKey of 4-methylpentyl 2-methylpiperidine-2-carboxylate?
The InChIKey is SBIMFEFKVDMWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11(2)7-6-10-16-12(15)13(3)8-4-5-9-14-13/h11,14H,4-10H2,1-3H3.
What are the key properties of 4-methylpentyl 2-methylpiperidine-2-carboxylate?
4-methylpentyl 2-methylpiperidine-2-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-methylpiperidine-2-carboxylate is sourced from PubChem (CID 104597728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).