prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate

C31H34N2O3Si — CID 163384817

About prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate

prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate (PubChem CID 163384817) has the molecular formula C31H34N2O3Si and a molecular weight of 510.71 g/mol. Its IUPAC name is prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate.

Molecular Properties

• Compound Name: prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate
• PubChem CID: 163384817
• Molecular Formula: C31H34N2O3Si
• Molecular Weight: 510.71 g/mol
• Exact Mass: 510.23
• IUPAC Name: prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate
• SMILES: C#CCOC(=O)N(CC#C)Cc1cc(N)ccc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C31H34N2O3Si/c1-6-20-33(30(34)35-21-7-2)23-26-22-27(32)19-18-25(26)24-36-37(31(3,4)5,28-14-10-8-11-15-28)29-16-12-9-13-17-29/h1-2,8-19,22H,20-21,23-24,32H2,3-5H3
• InChIKey: ZPTAYSZSHLYVSN-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.71
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate?

The IUPAC name of prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate (CID 163384817) is prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate.

What is the SMILES notation for prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate?

The canonical SMILES for prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate is C#CCOC(=O)N(CC#C)Cc1cc(N)ccc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate?

The InChIKey is ZPTAYSZSHLYVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3Si/c1-6-20-33(30(34)35-21-7-2)23-26-22-27(32)19-18-25(26)24-36-37(31(3,4)5,28-14-10-8-11-15-28)29-16-12-9-13-17-29/h1-2,8-19,22H,20-21,23-24,32H2,3-5H3.

What are the key properties of prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate?

prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate has a molecular weight of 510.71 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 163384817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).