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

C23H39NO4Si — CID 102165175

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

(1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine (PubChem CID 102165175) has the molecular formula C23H39NO4Si and a molecular weight of 421.65 g/mol. Its IUPAC name is (1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine.

Molecular Properties

• Compound Name: (1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
• PubChem CID: 102165175
• Molecular Formula: C23H39NO4Si
• Molecular Weight: 421.65 g/mol
• Exact Mass: 421.26
• IUPAC Name: (1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
• SMILES: C=C(OCC)[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H39NO4Si/c1-10-25-18(2)21(20-17-26-23(6,7)27-20)24(16-19-14-12-11-13-15-19)28-29(8,9)22(3,4)5/h11-15,20-21H,2,10,16-17H2,1,3-9H3/t20-,21-/m1/s1
• InChIKey: HUGSKVIIRKWKDY-NHCUHLMSSA-N
• XLogP: 5.50
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.65
LogP ≤ 5	5.50
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 (1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine?

The IUPAC name of (1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine (CID 102165175) is (1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine.

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

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

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

The InChIKey is HUGSKVIIRKWKDY-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H39NO4Si/c1-10-25-18(2)21(20-17-26-23(6,7)27-20)24(16-19-14-12-11-13-15-19)28-29(8,9)22(3,4)5/h11-15,20-21H,2,10,16-17H2,1,3-9H3/t20-,21-/m1/s1.

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

(1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine has a molecular weight of 421.65 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine is sourced from PubChem (CID 102165175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).