benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

C36H41FN2O7 — CID 174263006

About benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 174263006) has the molecular formula C36H41FN2O7 and a molecular weight of 632.73 g/mol. Its IUPAC name is benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
• PubChem CID: 174263006
• Molecular Formula: C36H41FN2O7
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.29
• IUPAC Name: benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
• SMILES: CCOC(=O)CCCCOc1ccccc1-c1cccc(CC2N(C(=O)OCc3ccccc3)[C@H](C)CC23COCC(=O)N3)c1F
• InChI: InChI=1S/C36H41FN2O7/c1-3-44-33(41)18-9-10-19-45-30-17-8-7-15-28(30)29-16-11-14-27(34(29)37)20-31-36(24-43-23-32(40)38-36)21-25(2)39(31)35(42)46-22-26-12-5-4-6-13-26/h4-8,11-17,25,31H,3,9-10,18-24H2,1-2H3,(H,38,40)/t25-,31?,36?/m1/s1
• InChIKey: NNIDUWLEIVMXSU-YNNVVQGXSA-N
• XLogP: 5.83
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?

The IUPAC name of benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (CID 174263006) is benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.

What is the SMILES notation for benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?

The canonical SMILES for benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is CCOC(=O)CCCCOc1ccccc1-c1cccc(CC2N(C(=O)OCc3ccccc3)[C@H](C)CC23COCC(=O)N3)c1F.

What is the InChIKey of benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?

The InChIKey is NNIDUWLEIVMXSU-YNNVVQGXSA-N. The full InChI is InChI=1S/C36H41FN2O7/c1-3-44-33(41)18-9-10-19-45-30-17-8-7-15-28(30)29-16-11-14-27(34(29)37)20-31-36(24-43-23-32(40)38-36)21-25(2)39(31)35(42)46-22-26-12-5-4-6-13-26/h4-8,11-17,25,31H,3,9-10,18-24H2,1-2H3,(H,38,40)/t25-,31?,36?/m1/s1.

What are the key properties of benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?

benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 632.73 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 174263006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).