(1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine

C31H42N2O2Si — CID 11432068

About (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine

(1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine (PubChem CID 11432068) has the molecular formula C31H42N2O2Si and a molecular weight of 502.78 g/mol. Its IUPAC name is (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine.

Molecular Properties

• Compound Name: (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine
• PubChem CID: 11432068
• Molecular Formula: C31H42N2O2Si
• Molecular Weight: 502.78 g/mol
• Exact Mass: 502.30
• IUPAC Name: (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine
• SMILES: COc1ccc(N2C[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)Cc2ccccc2)cc1
• InChI: InChI=1S/C31H42N2O2Si/c1-31(2,3)36(5,6)35-24-30(29-23-33(29)27-17-19-28(34-4)20-18-27)32(21-25-13-9-7-10-14-25)22-26-15-11-8-12-16-26/h7-20,29-30H,21-24H2,1-6H3/t29-,30-,33?/m0/s1
• InChIKey: WLSKMWONHBONFK-BVKSZRQYSA-N
• XLogP: 6.98
• TPSA: 24.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.78
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine?

The IUPAC name of (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine (CID 11432068) is (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine.

What is the SMILES notation for (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine?

The canonical SMILES for (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine is COc1ccc(N2C[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)Cc2ccccc2)cc1.

What is the InChIKey of (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine?

The InChIKey is WLSKMWONHBONFK-BVKSZRQYSA-N. The full InChI is InChI=1S/C31H42N2O2Si/c1-31(2,3)36(5,6)35-24-30(29-23-33(29)27-17-19-28(34-4)20-18-27)32(21-25-13-9-7-10-14-25)22-26-15-11-8-12-16-26/h7-20,29-30H,21-24H2,1-6H3/t29-,30-,33?/m0/s1.

What are the key properties of (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine?

(1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine has a molecular weight of 502.78 g/mol, XLogP of 6.98, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine is sourced from PubChem (CID 11432068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).