tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C34H48N2O10S — CID 59997233

About tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 59997233) has the molecular formula C34H48N2O10S and a molecular weight of 676.83 g/mol. Its IUPAC name is tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 59997233
• Molecular Formula: C34H48N2O10S
• Molecular Weight: 676.83 g/mol
• Exact Mass: 676.30
• IUPAC Name: tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: COC(=O)CCCOc1ccc(C[C@H]2[C@@H](CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC(C)(C)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H48N2O10S/c1-23(2)20-35(47(39,40)26-15-16-28-29(19-26)44-22-43-28)21-30-27(36(34(6,7)45-30)32(38)46-33(3,4)5)18-24-11-13-25(14-12-24)42-17-9-10-31(37)41-8/h11-16,19,23,27,30H,9-10,17-18,20-22H2,1-8H3/t27-,30+/m0/s1
• InChIKey: UMZPMTHGJJCLAS-BHBYDHKZSA-N
• XLogP: 5.38
• TPSA: 130.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.83
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 59997233) is tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)CCCOc1ccc(C[C@H]2[C@@H](CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC(C)(C)N2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is UMZPMTHGJJCLAS-BHBYDHKZSA-N. The full InChI is InChI=1S/C34H48N2O10S/c1-23(2)20-35(47(39,40)26-15-16-28-29(19-26)44-22-43-28)21-30-27(36(34(6,7)45-30)32(38)46-33(3,4)5)18-24-11-13-25(14-12-24)42-17-9-10-31(37)41-8/h11-16,19,23,27,30H,9-10,17-18,20-22H2,1-8H3/t27-,30+/m0/s1.

What are the key properties of tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 676.83 g/mol, XLogP of 5.38, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59997233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).