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

C31H37F2N3O4 — CID 118897978

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

ethyl 1-[2-[[5-cyclopropyl-4-(3,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 118897978) has the molecular formula C31H37F2N3O4 and a molecular weight of 553.65 g/mol. Its IUPAC name is ethyl 1-[2-[[5-cyclopropyl-4-(3,4-difluorophenyl)-2-methoxyphenyl]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-(3,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
• PubChem CID: 118897978
• Molecular Formula: C31H37F2N3O4
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.28
• IUPAC Name: ethyl 1-[2-[[5-cyclopropyl-4-(3,4-difluorophenyl)-2-methoxyphenyl]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(-c4ccc(F)c(F)c4)cc2OC)C3)CC1
• InChI: InChI=1S/C31H37F2N3O4/c1-4-39-29(37)30(2)9-11-36(12-10-30)28-16-31(40-34-28)18-35(19-31)17-22-13-23(20-5-6-20)24(15-27(22)38-3)21-7-8-25(32)26(33)14-21/h7-8,13-15,20H,4-6,9-12,16-19H2,1-3H3
• InChIKey: VXYDBLYHSXICBT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-cyclopropyl-4-(3,4-difluorophenyl)-2-methoxyphenyl]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-(3,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (CID 118897978) is ethyl 1-[2-[[5-cyclopropyl-4-(3,4-difluorophenyl)-2-methoxyphenyl]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-(3,4-difluorophenyl)-2-methoxyphenyl]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-(3,4-difluorophenyl)-2-methoxyphenyl]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(-c4ccc(F)c(F)c4)cc2OC)C3)CC1.

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

The InChIKey is VXYDBLYHSXICBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O4/c1-4-39-29(37)30(2)9-11-36(12-10-30)28-16-31(40-34-28)18-35(19-31)17-22-13-23(20-5-6-20)24(15-27(22)38-3)21-7-8-25(32)26(33)14-21/h7-8,13-15,20H,4-6,9-12,16-19H2,1-3H3.

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

ethyl 1-[2-[[5-cyclopropyl-4-(3,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 553.65 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[5-cyclopropyl-4-(3,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118897978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).