ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate

C31H44F2N4O4 — CID 90423666

About ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate

ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 90423666) has the molecular formula C31H44F2N4O4 and a molecular weight of 574.71 g/mol. Its IUPAC name is ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
• PubChem CID: 90423666
• Molecular Formula: C31H44F2N4O4
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.33
• IUPAC Name: ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
• SMILES: CCOC(=O)C1(C)CCN(C2=NOC3(C2)CN(Cc2cc(C4CC4)c(N4CCC(F)(F)CC4)cc2OCC)C3)CC1
• InChI: InChI=1S/C31H44F2N4O4/c1-4-39-26-17-25(36-14-10-31(32,33)11-15-36)24(22-6-7-22)16-23(26)19-35-20-30(21-35)18-27(34-41-30)37-12-8-29(3,9-13-37)28(38)40-5-2/h16-17,22H,4-15,18-21H2,1-3H3
• InChIKey: PCZITCUMJAITLO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 66.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (CID 90423666) is ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(C2=NOC3(C2)CN(Cc2cc(C4CC4)c(N4CCC(F)(F)CC4)cc2OCC)C3)CC1.

What is the InChIKey of ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The InChIKey is PCZITCUMJAITLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F2N4O4/c1-4-39-26-17-25(36-14-10-31(32,33)11-15-36)24(22-6-7-22)16-23(26)19-35-20-30(21-35)18-27(34-41-30)37-12-8-29(3,9-13-37)28(38)40-5-2/h16-17,22H,4-15,18-21H2,1-3H3.

What are the key properties of ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 574.71 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 90423666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).