tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C32H51N3O3 — CID 166491900

About tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 166491900) has the molecular formula C32H51N3O3 and a molecular weight of 525.78 g/mol. Its IUPAC name is tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 166491900
• Molecular Formula: C32H51N3O3
• Molecular Weight: 525.78 g/mol
• Exact Mass: 525.39
• IUPAC Name: tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
• SMILES: CC(C)c1ccccc1C1CN(CC2CCOCC2)CCN1C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C32H51N3O3/c1-24(2)27-8-6-7-9-28(27)29-23-33(22-25-10-18-37-19-11-25)16-17-35(29)26-20-32(21-26)12-14-34(15-13-32)30(36)38-31(3,4)5/h6-9,24-26,29H,10-23H2,1-5H3
• InChIKey: XULCWFPLAKZXNE-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.78
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 166491900) is tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)c1ccccc1C1CN(CC2CCOCC2)CCN1C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

The InChIKey is XULCWFPLAKZXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N3O3/c1-24(2)27-8-6-7-9-28(27)29-23-33(22-25-10-18-37-19-11-25)16-17-35(29)26-20-32(21-26)12-14-34(15-13-32)30(36)38-31(3,4)5/h6-9,24-26,29H,10-23H2,1-5H3.

What are the key properties of tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 525.78 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 166491900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).