tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C22H30BrNO7 — CID 102256319

About tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 102256319) has the molecular formula C22H30BrNO7 and a molecular weight of 500.39 g/mol. Its IUPAC name is tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
• PubChem CID: 102256319
• Molecular Formula: C22H30BrNO7
• Molecular Weight: 500.39 g/mol
• Exact Mass: 499.12
• IUPAC Name: tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
• SMILES: C=CCOc1c(C)c2c(c(Br)c1[C@@H]1OC(C)(C)OC[C@H]1NC(=O)OC(C)(C)C)OCO2
• InChI: InChI=1S/C22H30BrNO7/c1-8-9-26-16-12(2)17-19(28-11-27-17)15(23)14(16)18-13(10-29-22(6,7)30-18)24-20(25)31-21(3,4)5/h8,13,18H,1,9-11H2,2-7H3,(H,24,25)/t13-,18-/m1/s1
• InChIKey: NJHACAKXZKEBFG-FZKQIMNGSA-N
• XLogP: 4.77
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 102256319) is tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is C=CCOc1c(C)c2c(c(Br)c1[C@@H]1OC(C)(C)OC[C@H]1NC(=O)OC(C)(C)C)OCO2.

What is the InChIKey of tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

The InChIKey is NJHACAKXZKEBFG-FZKQIMNGSA-N. The full InChI is InChI=1S/C22H30BrNO7/c1-8-9-26-16-12(2)17-19(28-11-27-17)15(23)14(16)18-13(10-29-22(6,7)30-18)24-20(25)31-21(3,4)5/h8,13,18H,1,9-11H2,2-7H3,(H,24,25)/t13-,18-/m1/s1.

What are the key properties of tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 500.39 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 102256319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).