ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate

C31H42N2O5 — CID 70343183

About ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate

ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate (PubChem CID 70343183) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
• PubChem CID: 70343183
• Molecular Formula: C31H42N2O5
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.31
• IUPAC Name: ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
• SMILES: CCOC(=O)CC1CC2(CCN(CC(NC(=O)OC(C)(C)C)OCc3ccccc3)CC2)c2ccccc21
• InChI: InChI=1S/C31H42N2O5/c1-5-36-28(34)19-24-20-31(26-14-10-9-13-25(24)26)15-17-33(18-16-31)21-27(32-29(35)38-30(2,3)4)37-22-23-11-7-6-8-12-23/h6-14,24,27H,5,15-22H2,1-4H3,(H,32,35)
• InChIKey: IXKCSBKTSMSGJL-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate?

The IUPAC name of ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate (CID 70343183) is ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate.

What is the SMILES notation for ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate?

The canonical SMILES for ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate is CCOC(=O)CC1CC2(CCN(CC(NC(=O)OC(C)(C)C)OCc3ccccc3)CC2)c2ccccc21.

What is the InChIKey of ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate?

The InChIKey is IXKCSBKTSMSGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-5-36-28(34)19-24-20-31(26-14-10-9-13-25(24)26)15-17-33(18-16-31)21-27(32-29(35)38-30(2,3)4)37-22-23-11-7-6-8-12-23/h6-14,24,27H,5,15-22H2,1-4H3,(H,32,35).

What are the key properties of ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate?

ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate has a molecular weight of 522.69 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate is sourced from PubChem (CID 70343183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).