tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C19H33N2O6PS — CID 129047166

About tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 129047166) has the molecular formula C19H33N2O6PS and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 129047166
• Molecular Formula: C19H33N2O6PS
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.18
• IUPAC Name: tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CCOP(Cc1csc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1)OCC
• InChI: InChI=1S/C19H33N2O6PS/c1-9-24-28(25-10-2)12-14-13-29-15(20-14)11-21(16(22)26-18(3,4)5)17(23)27-19(6,7)8/h13H,9-12H2,1-8H3
• InChIKey: ARIWDRBICAVTSZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 87.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 129047166) is tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCOP(Cc1csc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1)OCC.

What is the InChIKey of tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is ARIWDRBICAVTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N2O6PS/c1-9-24-28(25-10-2)12-14-13-29-15(20-14)11-21(16(22)26-18(3,4)5)17(23)27-19(6,7)8/h13H,9-12H2,1-8H3.

What are the key properties of tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 448.52 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-(diethoxyphosphanylmethyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 129047166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).