1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate

C13H22ClNO4 — CID 67410270

IUPAC1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CCl)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22ClNO4/c1-12(2,3)19-11(17)15-7-5-13(9-14,6-8-15)10(16)18-4/h5-9H2,1-4H3
InChIKeyXZPUEKMFNKEXIB-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.42
Rot. Bonds2

About 1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate (PubChem CID 67410270) has the molecular formula C13H22ClNO4 and a molecular weight of 291.77 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate
PubChem CID67410270
Molecular FormulaC13H22ClNO4
Molecular Weight291.77 g/mol
Exact Mass291.12
IUPAC Name1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CCl)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22ClNO4/c1-12(2,3)19-11(17)15-7-5-13(9-14,6-8-15)10(16)18-4/h5-9H2,1-4H3
InChIKeyXZPUEKMFNKEXIB-UHFFFAOYSA-N
XLogP2.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate 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 1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate (CID 67410270) is 1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate is COC(=O)C1(CCl)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate?
The InChIKey is XZPUEKMFNKEXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO4/c1-12(2,3)19-11(17)15-7-5-13(9-14,6-8-15)10(16)18-4/h5-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate has a molecular weight of 291.77 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-(chloromethyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 67410270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).