tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate

C27H38N4O4Si — CID 140879225

About tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate

tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate (PubChem CID 140879225) has the molecular formula C27H38N4O4Si and a molecular weight of 510.71 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate
• PubChem CID: 140879225
• Molecular Formula: C27H38N4O4Si
• Molecular Weight: 510.71 g/mol
• Exact Mass: 510.27
• IUPAC Name: tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](Cn1nccn1)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C27H38N4O4Si/c1-26(2,3)35-25(33)30-23(19-31-28-17-18-29-31)24(32)20-34-36(27(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,23-24,32H,19-20H2,1-6H3,(H,30,33)/t23-,24-/m1/s1
• InChIKey: CJQPMPUPILTMFG-DNQXCXABSA-N
• XLogP: 3.11
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.71
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate (CID 140879225) is tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cn1nccn1)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate?

The InChIKey is CJQPMPUPILTMFG-DNQXCXABSA-N. The full InChI is InChI=1S/C27H38N4O4Si/c1-26(2,3)35-25(33)30-23(19-31-28-17-18-29-31)24(32)20-34-36(27(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,23-24,32H,19-20H2,1-6H3,(H,30,33)/t23-,24-/m1/s1.

What are the key properties of tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate?

tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate has a molecular weight of 510.71 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate is sourced from PubChem (CID 140879225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).