ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate

C32H39F2N3O4 — CID 118898166

About ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate

ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 118898166) has the molecular formula C32H39F2N3O4 and a molecular weight of 567.68 g/mol. Its IUPAC name is ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-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-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
• PubChem CID: 118898166
• Molecular Formula: C32H39F2N3O4
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.29
• IUPAC Name: ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-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(OCC)c(-c4ccc(F)c(F)c4)c(C4CC4)c2)C3)CC1
• InChI: InChI=1S/C32H39F2N3O4/c1-4-39-27-15-21(14-24(22-6-7-22)29(27)23-8-9-25(33)26(34)16-23)18-36-19-32(20-36)17-28(35-41-32)37-12-10-31(3,11-13-37)30(38)40-5-2/h8-9,14-16,22H,4-7,10-13,17-20H2,1-3H3
• InChIKey: QQWODMZPUMHNLP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-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-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (CID 118898166) is ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-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-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-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-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-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(OCC)c(-c4ccc(F)c(F)c4)c(C4CC4)c2)C3)CC1.

What is the InChIKey of ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The InChIKey is QQWODMZPUMHNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N3O4/c1-4-39-27-15-21(14-24(22-6-7-22)29(27)23-8-9-25(33)26(34)16-23)18-36-19-32(20-36)17-28(35-41-32)37-12-10-31(3,11-13-37)30(38)40-5-2/h8-9,14-16,22H,4-7,10-13,17-20H2,1-3H3.

What are the key properties of ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 567.68 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118898166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).