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

C19H33NO5S — CID 11003599

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

tert-butyl (4S)-4-[(E)-2-(tert-butylsulfanylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11003599) has the molecular formula C19H33NO5S and a molecular weight of 387.54 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E)-2-(tert-butylsulfanylmethyl)-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-butylsulfanylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11003599
• Molecular Formula: C19H33NO5S
• Molecular Weight: 387.54 g/mol
• Exact Mass: 387.21
• IUPAC Name: tert-butyl (4S)-4-[(E)-2-(tert-butylsulfanylmethyl)-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)CSC(C)(C)C
• InChI: InChI=1S/C19H33NO5S/c1-17(2,3)25-16(22)20-14(11-24-19(20,7)8)10-13(15(21)23-9)12-26-18(4,5)6/h10,14H,11-12H2,1-9H3/b13-10-/t14-/m0/s1
• InChIKey: RHFXMJWLSHCZAY-ZVHGMHCTSA-N
• XLogP: 3.99
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.54
LogP ≤ 5	3.99
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-butylsulfanylmethyl)-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-butylsulfanylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11003599) is tert-butyl (4S)-4-[(E)-2-(tert-butylsulfanylmethyl)-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-butylsulfanylmethyl)-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-butylsulfanylmethyl)-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)CSC(C)(C)C.

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

The InChIKey is RHFXMJWLSHCZAY-ZVHGMHCTSA-N. The full InChI is InChI=1S/C19H33NO5S/c1-17(2,3)25-16(22)20-14(11-24-19(20,7)8)10-13(15(21)23-9)12-26-18(4,5)6/h10,14H,11-12H2,1-9H3/b13-10-/t14-/m0/s1.

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

tert-butyl (4S)-4-[(E)-2-(tert-butylsulfanylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 387.54 g/mol, XLogP of 3.99, 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-butylsulfanylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11003599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).