dimethyl piperidine-4,4-dicarboxylate;hydrochloride

C9H16ClNO4 — CID 139026421

IUPACdimethyl piperidine-4,4-dicarboxylate;hydrochloride
SMILESCOC(=O)C1(C(=O)OC)CCNCC1.Cl
InChIInChI=1S/C9H15NO4.ClH/c1-13-7(11)9(8(12)14-2)3-5-10-6-4-9;/h10H,3-6H2,1-2H3;1H
InChIKeyJASRHRJYRMMRKF-UHFFFAOYSA-N
MW237.68 g/mol
LogP0.12
Rot. Bonds2

About dimethyl piperidine-4,4-dicarboxylate;hydrochloride

dimethyl piperidine-4,4-dicarboxylate;hydrochloride (PubChem CID 139026421) has the molecular formula C9H16ClNO4 and a molecular weight of 237.68 g/mol. Its IUPAC name is dimethyl piperidine-4,4-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl piperidine-4,4-dicarboxylate;hydrochloride
PubChem CID139026421
Molecular FormulaC9H16ClNO4
Molecular Weight237.68 g/mol
Exact Mass237.08
IUPAC Namedimethyl piperidine-4,4-dicarboxylate;hydrochloride
SMILESCOC(=O)C1(C(=O)OC)CCNCC1.Cl
InChIInChI=1S/C9H15NO4.ClH/c1-13-7(11)9(8(12)14-2)3-5-10-6-4-9;/h10H,3-6H2,1-2H3;1H
InChIKeyJASRHRJYRMMRKF-UHFFFAOYSA-N
XLogP0.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.68
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl piperidine-4,4-dicarboxylate;hydrochloride 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 dimethyl piperidine-4,4-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl piperidine-4,4-dicarboxylate;hydrochloride (CID 139026421) is dimethyl piperidine-4,4-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl piperidine-4,4-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl piperidine-4,4-dicarboxylate;hydrochloride is COC(=O)C1(C(=O)OC)CCNCC1.Cl.
What is the InChIKey of dimethyl piperidine-4,4-dicarboxylate;hydrochloride?
The InChIKey is JASRHRJYRMMRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4.ClH/c1-13-7(11)9(8(12)14-2)3-5-10-6-4-9;/h10H,3-6H2,1-2H3;1H.
What are the key properties of dimethyl piperidine-4,4-dicarboxylate;hydrochloride?
dimethyl piperidine-4,4-dicarboxylate;hydrochloride has a molecular weight of 237.68 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl piperidine-4,4-dicarboxylate;hydrochloride is sourced from PubChem (CID 139026421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).