2,2-dimethylpropanoyloxymethyl (6S,7R)-3-(3-chloroprop-1-enyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H27ClN2O6S — CID 67625817

About 2,2-dimethylpropanoyloxymethyl (6S,7R)-3-(3-chloroprop-1-enyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6S,7R)-3-(3-chloroprop-1-enyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67625817) has the molecular formula C24H27ClN2O6S and a molecular weight of 507.01 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6S,7R)-3-(3-chloroprop-1-enyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6S,7R)-3-(3-chloroprop-1-enyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67625817
• Molecular Formula: C24H27ClN2O6S
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.13
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6S,7R)-3-(3-chloroprop-1-enyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)C(=O)OCOC(=O)C1=C(C=CCCl)CS[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12
• InChI: InChI=1S/C24H27ClN2O6S/c1-24(2,3)23(31)33-14-32-22(30)19-16(10-7-11-25)13-34-21-18(20(29)27(19)21)26-17(28)12-15-8-5-4-6-9-15/h4-10,18,21H,11-14H2,1-3H3,(H,26,28)/t18-,21+/m1/s1
• InChIKey: CRJAEGYOPVJLIY-NQIIRXRSSA-N
• XLogP: 2.77
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 (6S,7R)-3-(3-chloroprop-1-enyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6S,7R)-3-(3-chloroprop-1-enyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67625817) is 2,2-dimethylpropanoyloxymethyl (6S,7R)-3-(3-chloroprop-1-enyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6S,7R)-3-(3-chloroprop-1-enyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1=C(C=CCCl)CS[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12.

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

The InChIKey is CRJAEGYOPVJLIY-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H27ClN2O6S/c1-24(2,3)23(31)33-14-32-22(30)19-16(10-7-11-25)13-34-21-18(20(29)27(19)21)26-17(28)12-15-8-5-4-6-9-15/h4-10,18,21H,11-14H2,1-3H3,(H,26,28)/t18-,21+/m1/s1.

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

2,2-dimethylpropanoyloxymethyl (6S,7R)-3-(3-chloroprop-1-enyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 507.01 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6S,7R)-3-(3-chloroprop-1-enyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67625817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).