benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C19H22N2O4S — CID 18635253

About benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 18635253) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 18635253
• Molecular Formula: C19H22N2O4S
• Molecular Weight: 374.46 g/mol
• Exact Mass: 374.13
• IUPAC Name: benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C=C(C)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H22N2O4S/c1-11(2)15(22)20-13-16(23)21-14(19(3,4)26-17(13)21)18(24)25-10-12-8-6-5-7-9-12/h5-9,13-14,17H,1,10H2,2-4H3,(H,20,22)/t13-,14+,17-/m1/s1
• InChIKey: VOXRESVLFQYVHQ-JKIFEVAISA-N
• XLogP: 1.85
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.46
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 18635253) is benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=C(C)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is VOXRESVLFQYVHQ-JKIFEVAISA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-11(2)15(22)20-13-16(23)21-14(19(3,4)26-17(13)21)18(24)25-10-12-8-6-5-7-9-12/h5-9,13-14,17H,1,10H2,2-4H3,(H,20,22)/t13-,14+,17-/m1/s1.

What are the key properties of benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 18635253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).