(4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one

C33H29N3O10S — CID 88818264

About (4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one

(4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one (PubChem CID 88818264) has the molecular formula C33H29N3O10S and a molecular weight of 659.67 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one
• PubChem CID: 88818264
• Molecular Formula: C33H29N3O10S
• Molecular Weight: 659.67 g/mol
• Exact Mass: 659.16
• IUPAC Name: (4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one
• SMILES: CC(=O)OCC1=CN2C(=O)C(N(C(C)=O)c3ccccc3)[C@H]2SC1C(=O)OCc1ccc([N+](=O)[O-])cc1.O=C1OC1c1ccccc1
• InChI: InChI=1S/C25H23N3O8S.C8H6O2/c1-15(29)27(19-6-4-3-5-7-19)21-23(31)26-12-18(14-35-16(2)30)22(37-24(21)26)25(32)36-13-17-8-10-20(11-9-17)28(33)34;9-8-7(10-8)6-4-2-1-3-5-6/h3-12,21-22,24H,13-14H2,1-2H3;1-5,7H/t21?,22?,24-;/m1./s1
• InChIKey: UYDYJBXMGQIRCL-LQRHRDKQSA-N
• XLogP: 4.07
• TPSA: 165.96 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.67
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one?

The IUPAC name of (4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one (CID 88818264) is (4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one.

What is the SMILES notation for (4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one?

The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one is CC(=O)OCC1=CN2C(=O)C(N(C(C)=O)c3ccccc3)[C@H]2SC1C(=O)OCc1ccc([N+](=O)[O-])cc1.O=C1OC1c1ccccc1.

What is the InChIKey of (4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one?

The InChIKey is UYDYJBXMGQIRCL-LQRHRDKQSA-N. The full InChI is InChI=1S/C25H23N3O8S.C8H6O2/c1-15(29)27(19-6-4-3-5-7-19)21-23(31)26-12-18(14-35-16(2)30)22(37-24(21)26)25(32)36-13-17-8-10-20(11-9-17)28(33)34;9-8-7(10-8)6-4-2-1-3-5-6/h3-12,21-22,24H,13-14H2,1-2H3;1-5,7H/t21?,22?,24-;/m1./s1.

What are the key properties of (4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one?

(4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one has a molecular weight of 659.67 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one is sourced from PubChem (CID 88818264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).