2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H27N3O9S — CID 14422664

About 2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14422664) has the molecular formula C23H27N3O9S and a molecular weight of 521.55 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 14422664
• Molecular Formula: C23H27N3O9S
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.15
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)C(=O)OCOC(=O)C1=C(COC(N)=O)CS[C@@H]2C(NC(=O)OCc3ccccc3)C(=O)N12
• InChI: InChI=1S/C23H27N3O9S/c1-23(2,3)20(29)35-12-34-19(28)16-14(10-32-21(24)30)11-36-18-15(17(27)26(16)18)25-22(31)33-9-13-7-5-4-6-8-13/h4-8,15,18H,9-12H2,1-3H3,(H2,24,30)(H,25,31)/t15?,18-/m1/s1
• InChIKey: PFRNIUXAVJYKNU-KPMSDPLLSA-N
• XLogP: 1.64
• TPSA: 163.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
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 2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14422664) is 2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1=C(COC(N)=O)CS[C@@H]2C(NC(=O)OCc3ccccc3)C(=O)N12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PFRNIUXAVJYKNU-KPMSDPLLSA-N. The full InChI is InChI=1S/C23H27N3O9S/c1-23(2,3)20(29)35-12-34-19(28)16-14(10-32-21(24)30)11-36-18-15(17(27)26(16)18)25-22(31)33-9-13-7-5-4-6-8-13/h4-8,15,18H,9-12H2,1-3H3,(H2,24,30)(H,25,31)/t15?,18-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 521.55 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R)-3-(carbamoyloxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14422664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).