methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate

C35H31N2O8PS — CID 88696791

About methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate

methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate (PubChem CID 88696791) has the molecular formula C35H31N2O8PS and a molecular weight of 670.68 g/mol. Its IUPAC name is methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate
• PubChem CID: 88696791
• Molecular Formula: C35H31N2O8PS
• Molecular Weight: 670.68 g/mol
• Exact Mass: 670.15
• IUPAC Name: methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)S[C@@H]1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H31N2O8PS/c1-44-32(39)21-22-33(40)47-31-23-30(38)36(31)34(35(41)45-24-25-17-19-26(20-18-25)37(42)43)46(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-20,31H,21-24H2,1H3/t31-/m1/s1
• InChIKey: QILDVIBCOYEFNE-WJOKGBTCSA-N
• XLogP: 4.53
• TPSA: 133.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.68
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate?

The IUPAC name of methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate (CID 88696791) is methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate.

What is the SMILES notation for methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate?

The canonical SMILES for methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate is COC(=O)CCC(=O)S[C@@H]1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate?

The InChIKey is QILDVIBCOYEFNE-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H31N2O8PS/c1-44-32(39)21-22-33(40)47-31-23-30(38)36(31)34(35(41)45-24-25-17-19-26(20-18-25)37(42)43)46(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-20,31H,21-24H2,1H3/t31-/m1/s1.

What are the key properties of methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate?

methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate has a molecular weight of 670.68 g/mol, XLogP of 4.53, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate is sourced from PubChem (CID 88696791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).