(4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H31N3O9S — CID 22863227

About (4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 22863227) has the molecular formula C28H31N3O9S and a molecular weight of 585.64 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 22863227
• Molecular Formula: C28H31N3O9S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.18
• IUPAC Name: (4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CCN(CC)C(=O)c1ccccc1S(=O)(=O)C1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(C(C)O)[C@@H]2C1C
• InChI: InChI=1S/C28H31N3O9S/c1-5-29(6-2)26(33)20-9-7-8-10-21(20)41(38,39)25-16(3)23-22(17(4)32)27(34)30(23)24(25)28(35)40-15-18-11-13-19(14-12-18)31(36)37/h7-14,16-17,22-23,32H,5-6,15H2,1-4H3/t16?,17?,22?,23-/m0/s1
• InChIKey: JXNRDONACBCGKH-MFVBDYKBSA-N
• XLogP: 2.66
• TPSA: 164.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 22863227) is (4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCN(CC)C(=O)c1ccccc1S(=O)(=O)C1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(C(C)O)[C@@H]2C1C.

What is the InChIKey of (4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is JXNRDONACBCGKH-MFVBDYKBSA-N. The full InChI is InChI=1S/C28H31N3O9S/c1-5-29(6-2)26(33)20-9-7-8-10-21(20)41(38,39)25-16(3)23-22(17(4)32)27(34)30(23)24(25)28(35)40-15-18-11-13-19(14-12-18)31(36)37/h7-14,16-17,22-23,32H,5-6,15H2,1-4H3/t16?,17?,22?,23-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 585.64 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R)-3-[2-(diethylcarbamoyl)phenyl]sulfonyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 22863227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).