1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate

C23H40N2O6 — CID 134945046

IUPAC1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H40N2O6/c1-22(2,3)30-20(27)24-12-7-17(8-13-24)11-16-29-19(26)18-9-14-25(15-10-18)21(28)31-23(4,5)6/h17-18H,7-16H2,1-6H3
InChIKeyXKZVRNBPDRDLAB-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.21
Rot. Bonds4

About 1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate (PubChem CID 134945046) has the molecular formula C23H40N2O6 and a molecular weight of 440.58 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate
PubChem CID134945046
Molecular FormulaC23H40N2O6
Molecular Weight440.58 g/mol
Exact Mass440.29
IUPAC Name1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H40N2O6/c1-22(2,3)30-20(27)24-12-7-17(8-13-24)11-16-29-19(26)18-9-14-25(15-10-18)21(28)31-23(4,5)6/h17-18H,7-16H2,1-6H3
InChIKeyXKZVRNBPDRDLAB-UHFFFAOYSA-N
XLogP4.21
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] 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-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate (CID 134945046) is 1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(CCOC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate?
The InChIKey is XKZVRNBPDRDLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O6/c1-22(2,3)30-20(27)24-12-7-17(8-13-24)11-16-29-19(26)18-9-14-25(15-10-18)21(28)31-23(4,5)6/h17-18H,7-16H2,1-6H3.
What are the key properties of 1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate has a molecular weight of 440.58 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 134945046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).