ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate

C32H40FN3O4 — CID 129110988

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

ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 129110988) has the molecular formula C32H40FN3O4 and a molecular weight of 549.69 g/mol. Its IUPAC name is ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
• PubChem CID: 129110988
• Molecular Formula: C32H40FN3O4
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.30
• IUPAC Name: ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
• SMILES: CCOC(=O)C1(C)CCNC(C2=NOC3(C2)CN(Cc2cc(OCC)c(-c4ccc(F)cc4)c(C4CC4)c2)C3)C1
• InChI: InChI=1S/C32H40FN3O4/c1-4-38-28-15-21(14-25(22-6-7-22)29(28)23-8-10-24(33)11-9-23)18-36-19-32(20-36)17-27(35-40-32)26-16-31(3,12-13-34-26)30(37)39-5-2/h8-11,14-15,22,26,34H,4-7,12-13,16-20H2,1-3H3
• InChIKey: DNOAIPJGNMTLEO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The IUPAC name of ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (CID 129110988) is ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate.

What is the SMILES notation for ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The canonical SMILES for ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCNC(C2=NOC3(C2)CN(Cc2cc(OCC)c(-c4ccc(F)cc4)c(C4CC4)c2)C3)C1.

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

The InChIKey is DNOAIPJGNMTLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O4/c1-4-38-28-15-21(14-25(22-6-7-22)29(28)23-8-10-24(33)11-9-23)18-36-19-32(20-36)17-27(35-40-32)26-16-31(3,12-13-34-26)30(37)39-5-2/h8-11,14-15,22,26,34H,4-7,12-13,16-20H2,1-3H3.

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

ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 549.69 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 129110988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).