N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine

C26H43NO4Si — CID 135062071

About N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine

N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine (PubChem CID 135062071) has the molecular formula C26H43NO4Si and a molecular weight of 461.72 g/mol. Its IUPAC name is N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine.

Molecular Properties

• Compound Name: N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine
• PubChem CID: 135062071
• Molecular Formula: C26H43NO4Si
• Molecular Weight: 461.72 g/mol
• Exact Mass: 461.30
• IUPAC Name: N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine
• SMILES: C=C(OCC)C([C@H]1COC2(CCCCC2)O1)N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H43NO4Si/c1-8-28-21(2)24(23-20-29-26(30-23)17-13-10-14-18-26)27(19-22-15-11-9-12-16-22)31-32(6,7)25(3,4)5/h9,11-12,15-16,23-24H,2,8,10,13-14,17-20H2,1,3-7H3/t23-,24?/m1/s1
• InChIKey: GBZAKVMDNJADLV-MIHMCVIASA-N
• XLogP: 6.42
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.72
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine?

The IUPAC name of N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine (CID 135062071) is N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine.

What is the SMILES notation for N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine?

The canonical SMILES for N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine is C=C(OCC)C([C@H]1COC2(CCCCC2)O1)N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine?

The InChIKey is GBZAKVMDNJADLV-MIHMCVIASA-N. The full InChI is InChI=1S/C26H43NO4Si/c1-8-28-21(2)24(23-20-29-26(30-23)17-13-10-14-18-26)27(19-22-15-11-9-12-16-22)31-32(6,7)25(3,4)5/h9,11-12,15-16,23-24H,2,8,10,13-14,17-20H2,1,3-7H3/t23-,24?/m1/s1.

What are the key properties of N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine?

N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine has a molecular weight of 461.72 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine is sourced from PubChem (CID 135062071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).