(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride

C24H26ClN3O7S — CID 70449669

About (4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride

(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride (PubChem CID 70449669) has the molecular formula C24H26ClN3O7S and a molecular weight of 536.01 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride
• PubChem CID: 70449669
• Molecular Formula: C24H26ClN3O7S
• Molecular Weight: 536.01 g/mol
• Exact Mass: 535.12
• IUPAC Name: (4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride
• SMILES: COc1ccc[n+](CCSC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)C([C@@H](C)O)C3C2)c1.[Cl-]
• InChI: InChI=1S/C24H26N3O7S.ClH/c1-15(28)21-19-12-20(35-11-10-25-9-3-4-18(13-25)33-2)22(26(19)23(21)29)24(30)34-14-16-5-7-17(8-6-16)27(31)32;/h3-9,13,15,19,21,28H,10-12,14H2,1-2H3;1H/q+1;/p-1/t15-,19?,21?;/m1./s1
• InChIKey: HGZKOCDHYTZKGL-IOAWTFOXSA-M
• XLogP: -0.81
• TPSA: 123.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.01
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride?

The IUPAC name of (4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride (CID 70449669) is (4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride.

What is the SMILES notation for (4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride?

The canonical SMILES for (4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride is COc1ccc[n+](CCSC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)C([C@@H](C)O)C3C2)c1.[Cl-].

What is the InChIKey of (4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride?

The InChIKey is HGZKOCDHYTZKGL-IOAWTFOXSA-M. The full InChI is InChI=1S/C24H26N3O7S.ClH/c1-15(28)21-19-12-20(35-11-10-25-9-3-4-18(13-25)33-2)22(26(19)23(21)29)24(30)34-14-16-5-7-17(8-6-16)27(31)32;/h3-9,13,15,19,21,28H,10-12,14H2,1-2H3;1H/q+1;/p-1/t15-,19?,21?;/m1./s1.

What are the key properties of (4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride?

(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride has a molecular weight of 536.01 g/mol, XLogP of -0.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride is sourced from PubChem (CID 70449669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).