(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H33N3O7S2Si — CID 56636165

About (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 56636165) has the molecular formula C25H33N3O7S2Si and a molecular weight of 579.77 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 56636165
• Molecular Formula: C25H33N3O7S2Si
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.15
• IUPAC Name: (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC3CCNC3=O)S[C@H]12
• InChI: InChI=1S/C25H33N3O7S2Si/c1-14(35-38(5,6)25(2,3)4)18-21(30)27-19(24(37-22(18)27)36-17-11-12-26-20(17)29)23(31)34-13-15-7-9-16(10-8-15)28(32)33/h7-10,14,17-18,22H,11-13H2,1-6H3,(H,26,29)/t14-,17?,18+,22-/m1/s1
• InChIKey: KAIKHFJFWZKBDK-UVXCIYRYSA-N
• XLogP: 4.37
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 56636165) is (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC3CCNC3=O)S[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is KAIKHFJFWZKBDK-UVXCIYRYSA-N. The full InChI is InChI=1S/C25H33N3O7S2Si/c1-14(35-38(5,6)25(2,3)4)18-21(30)27-19(24(37-22(18)27)36-17-11-12-26-20(17)29)23(31)34-13-15-7-9-16(10-8-15)28(32)33/h7-10,14,17-18,22H,11-13H2,1-6H3,(H,26,29)/t14-,17?,18+,22-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 579.77 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 56636165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).