(4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;sulfuric acid

C27H30FN3O10S2 — CID 42598127

About (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;sulfuric acid

(4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;sulfuric acid (PubChem CID 42598127) has the molecular formula C27H30FN3O10S2 and a molecular weight of 639.68 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;sulfuric acid.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;sulfuric acid
• PubChem CID: 42598127
• Molecular Formula: C27H30FN3O10S2
• Molecular Weight: 639.68 g/mol
• Exact Mass: 639.14
• IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;sulfuric acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC3CN(Cc4ccc(F)cc4)C3)[C@H](C)[C@H]12.O=S(=O)(O)O
• InChI: InChI=1S/C27H28FN3O6S.H2O4S/c1-15-23-22(16(2)32)26(33)30(23)24(27(34)37-14-18-5-9-20(10-6-18)31(35)36)25(15)38-21-12-29(13-21)11-17-3-7-19(28)8-4-17;1-5(2,3)4/h3-10,15-16,21-23,32H,11-14H2,1-2H3;(H2,1,2,3,4)/t15-,16-,22-,23-;/m1./s1
• InChIKey: QUTLGUAGHYKIHR-NUVDOEAFSA-N
• XLogP: 2.81
• TPSA: 187.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;sulfuric acid?

The IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;sulfuric acid (CID 42598127) is (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;sulfuric acid.

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

The canonical SMILES for (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;sulfuric acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC3CN(Cc4ccc(F)cc4)C3)[C@H](C)[C@H]12.O=S(=O)(O)O.

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

The InChIKey is QUTLGUAGHYKIHR-NUVDOEAFSA-N. The full InChI is InChI=1S/C27H28FN3O6S.H2O4S/c1-15-23-22(16(2)32)26(33)30(23)24(27(34)37-14-18-5-9-20(10-6-18)31(35)36)25(15)38-21-12-29(13-21)11-17-3-7-19(28)8-4-17;1-5(2,3)4/h3-10,15-16,21-23,32H,11-14H2,1-2H3;(H2,1,2,3,4)/t15-,16-,22-,23-;/m1./s1.

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

(4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;sulfuric acid has a molecular weight of 639.68 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R,5S,6S)-3-[1-[(4-fluorophenyl)methyl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;sulfuric acid is sourced from PubChem (CID 42598127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).