1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate

C24H31NO4 — CID 58171517

IUPAC1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C24H31NO4/c1-28-22(26)24(20-5-3-2-4-6-20)7-9-25(10-8-24)23(27)29-21-18-12-16-11-17(14-18)15-19(21)13-16/h2-6,16-19,21H,7-15H2,1H3
InChIKeyKFKXZWXRJWUCIZ-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.15
Rot. Bonds3

About 1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate

1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate (PubChem CID 58171517) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate
PubChem CID58171517
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C24H31NO4/c1-28-22(26)24(20-5-3-2-4-6-20)7-9-25(10-8-24)23(27)29-21-18-12-16-11-17(14-18)15-19(21)13-16/h2-6,16-19,21H,7-15H2,1H3
InChIKeyKFKXZWXRJWUCIZ-UHFFFAOYSA-N
XLogP4.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-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-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate (CID 58171517) is 1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate is COC(=O)C1(c2ccccc2)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of 1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate?
The InChIKey is KFKXZWXRJWUCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-28-22(26)24(20-5-3-2-4-6-20)7-9-25(10-8-24)23(27)29-21-18-12-16-11-17(14-18)15-19(21)13-16/h2-6,16-19,21H,7-15H2,1H3.
What are the key properties of 1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate?
1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-adamantyl) 4-O-methyl 4-phenylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 58171517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).