methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate

C23H30ClNO7S — CID 169069170

About methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate

methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate (PubChem CID 169069170) has the molecular formula C23H30ClNO7S and a molecular weight of 500.01 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate
• PubChem CID: 169069170
• Molecular Formula: C23H30ClNO7S
• Molecular Weight: 500.01 g/mol
• Exact Mass: 499.14
• IUPAC Name: methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate
• SMILES: CCOC(=O)/C=C1\CN([C@H](C(=O)OC)c2ccccc2Cl)CCC1SCOC(=O)OC(C)C
• InChI: InChI=1S/C23H30ClNO7S/c1-5-30-20(26)12-16-13-25(11-10-19(16)33-14-31-23(28)32-15(2)3)21(22(27)29-4)17-8-6-7-9-18(17)24/h6-9,12,15,19,21H,5,10-11,13-14H2,1-4H3/b16-12+/t19?,21-/m0/s1
• InChIKey: BICCYDFMHKTSHB-GYLPAIASSA-N
• XLogP: 4.37
• TPSA: 91.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.01
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate?

The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate (CID 169069170) is methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate.

What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate?

The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate is CCOC(=O)/C=C1\CN([C@H](C(=O)OC)c2ccccc2Cl)CCC1SCOC(=O)OC(C)C.

What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate?

The InChIKey is BICCYDFMHKTSHB-GYLPAIASSA-N. The full InChI is InChI=1S/C23H30ClNO7S/c1-5-30-20(26)12-16-13-25(11-10-19(16)33-14-31-23(28)32-15(2)3)21(22(27)29-4)17-8-6-7-9-18(17)24/h6-9,12,15,19,21H,5,10-11,13-14H2,1-4H3/b16-12+/t19?,21-/m0/s1.

What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate?

methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate has a molecular weight of 500.01 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate is sourced from PubChem (CID 169069170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).