2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H26N2O7 — CID 11654872

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11654872) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 11654872
• Molecular Formula: C22H26N2O7
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.17
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cccc(C(N)=O)c3)C[C@H]12
• InChI: InChI=1S/C22H26N2O7/c1-11(25)16-15-9-14(12-6-5-7-13(8-12)18(23)26)17(24(15)19(16)27)20(28)30-10-31-21(29)22(2,3)4/h5-8,11,15-16,25H,9-10H2,1-4H3,(H2,23,26)/t11-,15-,16-/m1/s1
• InChIKey: SQLYFSSQHQIHJV-HFBAOOFYSA-N
• XLogP: 1.20
• TPSA: 136.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
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 (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11654872) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cccc(C(N)=O)c3)C[C@H]12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SQLYFSSQHQIHJV-HFBAOOFYSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-11(25)16-15-9-14(12-6-5-7-13(8-12)18(23)26)17(24(15)19(16)27)20(28)30-10-31-21(29)22(2,3)4/h5-8,11,15-16,25H,9-10H2,1-4H3,(H2,23,26)/t11-,15-,16-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11654872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).