4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate

C31H38F3N3O6 — CID 167618911

About 4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate

4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate (PubChem CID 167618911) has the molecular formula C31H38F3N3O6 and a molecular weight of 605.65 g/mol. Its IUPAC name is 4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate.

Molecular Properties

• Compound Name: 4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
• PubChem CID: 167618911
• Molecular Formula: C31H38F3N3O6
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.27
• IUPAC Name: 4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
• SMILES: Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@]3(CCC(=O)N3)CN2C(=O)OCOC(=O)CCCN)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H38F3N3O6/c1-21-15-23(17-25(16-21)31(32,33)34)22(2)41-19-30(24-7-4-3-5-8-24)13-12-29(11-10-26(38)36-29)18-37(30)28(40)43-20-42-27(39)9-6-14-35/h3-5,7-8,15-17,22H,6,9-14,18-20,35H2,1-2H3,(H,36,38)/t22-,29-,30-/m1/s1
• InChIKey: ADQZBFLCIVSGJK-BMIOMVLPSA-N
• XLogP: 5.11
• TPSA: 120.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?

The IUPAC name of 4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate (CID 167618911) is 4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate.

What is the SMILES notation for 4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?

The canonical SMILES for 4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate is Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@]3(CCC(=O)N3)CN2C(=O)OCOC(=O)CCCN)cc(C(F)(F)F)c1.

What is the InChIKey of 4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?

The InChIKey is ADQZBFLCIVSGJK-BMIOMVLPSA-N. The full InChI is InChI=1S/C31H38F3N3O6/c1-21-15-23(17-25(16-21)31(32,33)34)22(2)41-19-30(24-7-4-3-5-8-24)13-12-29(11-10-26(38)36-29)18-37(30)28(40)43-20-42-27(39)9-6-14-35/h3-5,7-8,15-17,22H,6,9-14,18-20,35H2,1-2H3,(H,36,38)/t22-,29-,30-/m1/s1.

What are the key properties of 4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?

4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate has a molecular weight of 605.65 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 167618911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).