tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H23N5O7S — CID 14891908

About tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14891908) has the molecular formula C21H23N5O7S and a molecular weight of 489.51 g/mol. Its IUPAC name is tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 14891908
• Molecular Formula: C21H23N5O7S
• Molecular Weight: 489.51 g/mol
• Exact Mass: 489.13
• IUPAC Name: tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4ccc([N+](=O)[O-])cc4[nH]3)C2SC1
• InChI: InChI=1S/C21H23N5O7S/c1-10(27)32-8-11-9-34-18-15(17(28)25(18)16(11)19(29)33-21(2,3)4)24-20-22-13-6-5-12(26(30)31)7-14(13)23-20/h5-7,15,18H,8-9H2,1-4H3,(H2,22,23,24)/t15-,18?/m1/s1
• InChIKey: FZGONIFAEWYWQG-NNJIEVJOSA-N
• XLogP: 2.33
• TPSA: 156.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.51
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14891908) is tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4ccc([N+](=O)[O-])cc4[nH]3)C2SC1.

What is the InChIKey of tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FZGONIFAEWYWQG-NNJIEVJOSA-N. The full InChI is InChI=1S/C21H23N5O7S/c1-10(27)32-8-11-9-34-18-15(17(28)25(18)16(11)19(29)33-21(2,3)4)24-20-22-13-6-5-12(26(30)31)7-14(13)23-20/h5-7,15,18H,8-9H2,1-4H3,(H2,22,23,24)/t15-,18?/m1/s1.

What are the key properties of tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 489.51 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14891908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).