ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate

C25H35N3O5 — CID 134786662

About ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate

ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate (PubChem CID 134786662) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate
• PubChem CID: 134786662
• Molecular Formula: C25H35N3O5
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.26
• IUPAC Name: ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate
• SMILES: C=CCNC(=O)N1[C@@H](c2ccccc2)[C@@H](C(=O)OCC)C[C@]12CCCCN(CCOC)C2=O
• InChI: InChI=1S/C25H35N3O5/c1-4-14-26-24(31)28-21(19-11-7-6-8-12-19)20(22(29)33-5-2)18-25(28)13-9-10-15-27(23(25)30)16-17-32-3/h4,6-8,11-12,20-21H,1,5,9-10,13-18H2,2-3H3,(H,26,31)/t20-,21-,25-/m0/s1
• InChIKey: YCECVVAWGNSJQS-WATLYSKOSA-N
• XLogP: 2.91
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate?

The IUPAC name of ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate (CID 134786662) is ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate.

What is the SMILES notation for ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate?

The canonical SMILES for ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate is C=CCNC(=O)N1[C@@H](c2ccccc2)[C@@H](C(=O)OCC)C[C@]12CCCCN(CCOC)C2=O.

What is the InChIKey of ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate?

The InChIKey is YCECVVAWGNSJQS-WATLYSKOSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-4-14-26-24(31)28-21(19-11-7-6-8-12-19)20(22(29)33-5-2)18-25(28)13-9-10-15-27(23(25)30)16-17-32-3/h4,6-8,11-12,20-21H,1,5,9-10,13-18H2,2-3H3,(H,26,31)/t20-,21-,25-/m0/s1.

What are the key properties of ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate?

ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate is sourced from PubChem (CID 134786662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).