2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H24N2O7S — CID 58714252

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58714252) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-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-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58714252
• Molecular Formula: C20H24N2O7S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.13
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-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(c3cc(C(N)=O)cs3)C[C@H]12
• InChI: InChI=1S/C20H24N2O7S/c1-9(23)14-12-6-11(13-5-10(7-30-13)16(21)24)15(22(12)17(14)25)18(26)28-8-29-19(27)20(2,3)4/h5,7,9,12,14,23H,6,8H2,1-4H3,(H2,21,24)/t9-,12-,14-/m1/s1
• InChIKey: PXEFIPNTXGAURZ-GAJTVXKRSA-N
• XLogP: 1.26
• TPSA: 136.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-carbamoylthiophen-2-yl)-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-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58714252) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-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-(4-carbamoylthiophen-2-yl)-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-(4-carbamoylthiophen-2-yl)-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(c3cc(C(N)=O)cs3)C[C@H]12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is PXEFIPNTXGAURZ-GAJTVXKRSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-9(23)14-12-6-11(13-5-10(7-30-13)16(21)24)15(22(12)17(14)25)18(26)28-8-29-19(27)20(2,3)4/h5,7,9,12,14,23H,6,8H2,1-4H3,(H2,21,24)/t9-,12-,14-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58714252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).