(4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H20N6O6S — CID 149253397

About (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 149253397) has the molecular formula C20H20N6O6S and a molecular weight of 472.48 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 149253397
• Molecular Formula: C20H20N6O6S
• Molecular Weight: 472.48 g/mol
• Exact Mass: 472.12
• IUPAC Name: (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: Cc1nnnn1/C=C/SC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]([C@H](C)O)[C@H]2C1
• InChI: InChI=1S/C20H20N6O6S/c1-11(27)17-15-9-16(33-8-7-24-12(2)21-22-23-24)18(25(15)19(17)28)20(29)32-10-13-3-5-14(6-4-13)26(30)31/h3-8,11,15,17,27H,9-10H2,1-2H3/b8-7+/t11-,15+,17-/m0/s1
• InChIKey: DLDJMPGLIWLFSK-WRWXZLMKSA-N
• XLogP: 1.62
• TPSA: 153.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.48
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 149253397) is (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1nnnn1/C=C/SC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]([C@H](C)O)[C@H]2C1.

What is the InChIKey of (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is DLDJMPGLIWLFSK-WRWXZLMKSA-N. The full InChI is InChI=1S/C20H20N6O6S/c1-11(27)17-15-9-16(33-8-7-24-12(2)21-22-23-24)18(25(15)19(17)28)20(29)32-10-13-3-5-14(6-4-13)26(30)31/h3-8,11,15,17,27H,9-10H2,1-2H3/b8-7+/t11-,15+,17-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 472.48 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 149253397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).