tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate

C31H39N3O8S — CID 23661241

About tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate (PubChem CID 23661241) has the molecular formula C31H39N3O8S and a molecular weight of 613.73 g/mol. Its IUPAC name is tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
• PubChem CID: 23661241
• Molecular Formula: C31H39N3O8S
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.25
• IUPAC Name: tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
• SMILES: CCOC(=O)CS(=O)(=O)Nc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1CC(O)/C=C/c1cccc(C#N)c1
• InChI: InChI=1S/C31H39N3O8S/c1-5-40-29(36)21-43(38,39)33-28-12-11-27(41-26-13-15-34(16-14-26)30(37)42-31(2,3)4)19-24(28)18-25(35)10-9-22-7-6-8-23(17-22)20-32/h6-12,17,19,25-26,33,35H,5,13-16,18,21H2,1-4H3/b10-9+
• InChIKey: NQBTVVHINDOFGA-MDZDMXLPSA-N
• XLogP: 4.26
• TPSA: 155.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate (CID 23661241) is tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is CCOC(=O)CS(=O)(=O)Nc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1CC(O)/C=C/c1cccc(C#N)c1.

What is the InChIKey of tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?

The InChIKey is NQBTVVHINDOFGA-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H39N3O8S/c1-5-40-29(36)21-43(38,39)33-28-12-11-27(41-26-13-15-34(16-14-26)30(37)42-31(2,3)4)19-24(28)18-25(35)10-9-22-7-6-8-23(17-22)20-32/h6-12,17,19,25-26,33,35H,5,13-16,18,21H2,1-4H3/b10-9+.

What are the key properties of tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?

tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate has a molecular weight of 613.73 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 23661241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).