2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C13H19NO6S — CID 54199762

About 2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54199762) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 54199762
• Molecular Formula: C13H19NO6S
• Molecular Weight: 317.36 g/mol
• Exact Mass: 317.09
• IUPAC Name: 2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COC(=O)OC(C)(C)OC(=O)[C@@H]1N2C(=O)C[C@H]2SC1(C)C
• InChI: InChI=1S/C13H19NO6S/c1-12(2)9(14-7(15)6-8(14)21-12)10(16)19-13(3,4)20-11(17)18-5/h8-9H,6H2,1-5H3/t8-,9+/m1/s1
• InChIKey: POJYERNLVZIPIV-BDAKNGLRSA-N
• XLogP: 1.50
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.36
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54199762) is 2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for 2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)OC(C)(C)OC(=O)[C@@H]1N2C(=O)C[C@H]2SC1(C)C.

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

The InChIKey is POJYERNLVZIPIV-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-12(2)9(14-7(15)6-8(14)21-12)10(16)19-13(3,4)20-11(17)18-5/h8-9H,6H2,1-5H3/t8-,9+/m1/s1.

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

2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54199762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).