tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C19H33NO6S — CID 11090734

About tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11090734) has the molecular formula C19H33NO6S and a molecular weight of 403.54 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11090734
• Molecular Formula: C19H33NO6S
• Molecular Weight: 403.54 g/mol
• Exact Mass: 403.20
• IUPAC Name: tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: COC(=O)/C(=C\[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)CS(=O)C(C)(C)C
• InChI: InChI=1S/C19H33NO6S/c1-17(2,3)26-16(22)20-14(11-25-19(20,7)8)10-13(15(21)24-9)12-27(23)18(4,5)6/h10,14H,11-12H2,1-9H3/b13-10-/t14-,27?/m0/s1
• InChIKey: RRCIJAZZSNNLLC-LUUZCIKLSA-N
• XLogP: 3.01
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.54
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11090734) is tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)/C(=C\[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)CS(=O)C(C)(C)C.

What is the InChIKey of tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is RRCIJAZZSNNLLC-LUUZCIKLSA-N. The full InChI is InChI=1S/C19H33NO6S/c1-17(2,3)26-16(22)20-14(11-25-19(20,7)8)10-13(15(21)24-9)12-27(23)18(4,5)6/h10,14H,11-12H2,1-9H3/b13-10-/t14-,27?/m0/s1.

What are the key properties of tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 403.54 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[(E)-2-(tert-butylsulfinylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11090734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).