diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate

C37H53NO5Si — CID 42631458

About diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate

diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate (PubChem CID 42631458) has the molecular formula C37H53NO5Si and a molecular weight of 619.92 g/mol. Its IUPAC name is diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate
• PubChem CID: 42631458
• Molecular Formula: C37H53NO5Si
• Molecular Weight: 619.92 g/mol
• Exact Mass: 619.37
• IUPAC Name: diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate
• SMILES: CCOC(=O)C(=CC[C@@H]1CCC[C@@]2(CCC[C@H]2[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1)C(=O)OCC
• InChI: InChI=1S/C37H53NO5Si/c1-7-41-34(39)32(35(40)42-8-2)24-23-29-17-15-25-37(38-29)26-16-22-33(37)28(3)27-43-44(36(4,5)6,30-18-11-9-12-19-30)31-20-13-10-14-21-31/h9-14,18-21,24,28-29,33,38H,7-8,15-17,22-23,25-27H2,1-6H3/t28-,29+,33+,37+/m1/s1
• InChIKey: PSWVJIRPBUTTJV-GRGIOORFSA-N
• XLogP: 6.32
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.92
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate?

The IUPAC name of diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate (CID 42631458) is diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate.

What is the SMILES notation for diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate?

The canonical SMILES for diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate is CCOC(=O)C(=CC[C@@H]1CCC[C@@]2(CCC[C@H]2[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1)C(=O)OCC.

What is the InChIKey of diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate?

The InChIKey is PSWVJIRPBUTTJV-GRGIOORFSA-N. The full InChI is InChI=1S/C37H53NO5Si/c1-7-41-34(39)32(35(40)42-8-2)24-23-29-17-15-25-37(38-29)26-16-22-33(37)28(3)27-43-44(36(4,5)6,30-18-11-9-12-19-30)31-20-13-10-14-21-31/h9-14,18-21,24,28-29,33,38H,7-8,15-17,22-23,25-27H2,1-6H3/t28-,29+,33+,37+/m1/s1.

What are the key properties of diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate?

diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate has a molecular weight of 619.92 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate is sourced from PubChem (CID 42631458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).