(4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate

C33H42ClN2O11PS — CID 88672417

About (4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate

(4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate (PubChem CID 88672417) has the molecular formula C33H42ClN2O11PS and a molecular weight of 741.20 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate
• PubChem CID: 88672417
• Molecular Formula: C33H42ClN2O11PS
• Molecular Weight: 741.20 g/mol
• Exact Mass: 740.19
• IUPAC Name: (4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate
• SMILES: CC(C)OP(OC(C)C)(OC(C)C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(C(C)OC(=O)CCl)C1CC(=O)Sc1ccccc1
• InChI: InChI=1S/C33H42ClN2O11PS/c1-20(2)45-48(46-21(3)4,47-22(5)6)32(33(40)43-19-24-13-15-25(16-14-24)36(41)42)35-27(17-29(38)49-26-11-9-8-10-12-26)30(31(35)39)23(7)44-28(37)18-34/h8-16,20-23,27,30H,17-19H2,1-7H3
• InChIKey: QEILCQPCBWUQSV-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 160.81 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.20
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate (CID 88672417) is (4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate is CC(C)OP(OC(C)C)(OC(C)C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(C(C)OC(=O)CCl)C1CC(=O)Sc1ccccc1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate?

The InChIKey is QEILCQPCBWUQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN2O11PS/c1-20(2)45-48(46-21(3)4,47-22(5)6)32(33(40)43-19-24-13-15-25(16-14-24)36(41)42)35-27(17-29(38)49-26-11-9-8-10-12-26)30(31(35)39)23(7)44-28(37)18-34/h8-16,20-23,27,30H,17-19H2,1-7H3.

What are the key properties of (4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate?

(4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate has a molecular weight of 741.20 g/mol, XLogP of 6.51, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[3-[1-(2-chloroacetyl)oxyethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]-2-[tri(propan-2-yloxy)-λ5-phosphanylidene]acetate is sourced from PubChem (CID 88672417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).