2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H30N2O7 — CID 21059711

About 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 21059711) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 21059711
• Molecular Formula: C24H30N2O7
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.21
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(C(=O)N(C)C)cc3)CC12
• InChI: InChI=1S/C24H30N2O7/c1-13(27)18-17-11-16(14-7-9-15(10-8-14)20(28)25(5)6)19(26(17)21(18)29)22(30)32-12-33-23(31)24(2,3)4/h7-10,13,17-18,27H,11-12H2,1-6H3
• InChIKey: AYLXTDSRBLGHQR-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
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 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 21059711) is 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(C(=O)N(C)C)cc3)CC12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is AYLXTDSRBLGHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-13(27)18-17-11-16(14-7-9-15(10-8-14)20(28)25(5)6)19(26(17)21(18)29)22(30)32-12-33-23(31)24(2,3)4/h7-10,13,17-18,27H,11-12H2,1-6H3.

What are the key properties of 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 21059711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).