1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H25N3O8S — CID 139616535

About 1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139616535) has the molecular formula C17H25N3O8S and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139616535
• Molecular Formula: C17H25N3O8S
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.14
• IUPAC Name: 1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2C(N)C(=O)N12
• InChI: InChI=1S/C17H25N3O8S/c1-8(2)26-17(24)28-9(3)27-15(22)12-10(6-25-16(23)19(4)5)7-29-14-11(18)13(21)20(12)14/h8-9,11,14H,6-7,18H2,1-5H3/t9?,11?,14-/m1/s1
• InChIKey: UQONIYATLMVNJS-PFMWSLTASA-N
• XLogP: 0.63
• TPSA: 137.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139616535) is 1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)OC(=O)OC(C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2C(N)C(=O)N12.

What is the InChIKey of 1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UQONIYATLMVNJS-PFMWSLTASA-N. The full InChI is InChI=1S/C17H25N3O8S/c1-8(2)26-17(24)28-9(3)27-15(22)12-10(6-25-16(23)19(4)5)7-29-14-11(18)13(21)20(12)14/h8-9,11,14H,6-7,18H2,1-5H3/t9?,11?,14-/m1/s1.

What are the key properties of 1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yloxycarbonyloxyethyl (6R)-7-amino-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139616535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).