tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate

C32H41N4O8S+ — CID 90996289

About tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate

tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate (PubChem CID 90996289) has the molecular formula C32H41N4O8S+ and a molecular weight of 641.77 g/mol. Its IUPAC name is tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate
• PubChem CID: 90996289
• Molecular Formula: C32H41N4O8S+
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.26
• IUPAC Name: tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate
• SMILES: CCOC(=O)CS(=O)(=O)N(CC=Cc1cccc(C#N)c1)c1cc(C)c(O[N+]2(C(=O)OC(C)(C)C)CCCCC2)c(C(N)=O)c1
• InChI: InChI=1S/C32H40N4O8S/c1-6-42-28(37)22-45(40,41)35(15-11-14-24-12-10-13-25(19-24)21-33)26-18-23(2)29(27(20-26)30(34)38)44-36(16-8-7-9-17-36)31(39)43-32(3,4)5/h10-14,18-20H,6-9,15-17,22H2,1-5H3,(H-,34,38)/p+1
• InChIKey: JATKCASQBPZDEH-UHFFFAOYSA-O
• XLogP: 4.61
• TPSA: 166.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate?

The IUPAC name of tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate (CID 90996289) is tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate.

What is the SMILES notation for tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate?

The canonical SMILES for tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate is CCOC(=O)CS(=O)(=O)N(CC=Cc1cccc(C#N)c1)c1cc(C)c(O[N+]2(C(=O)OC(C)(C)C)CCCCC2)c(C(N)=O)c1.

What is the InChIKey of tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate?

The InChIKey is JATKCASQBPZDEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40N4O8S/c1-6-42-28(37)22-45(40,41)35(15-11-14-24-12-10-13-25(19-24)21-33)26-18-23(2)29(27(20-26)30(34)38)44-36(16-8-7-9-17-36)31(39)43-32(3,4)5/h10-14,18-20H,6-9,15-17,22H2,1-5H3,(H-,34,38)/p+1.

What are the key properties of tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate?

tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate has a molecular weight of 641.77 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[2-carbamoyl-4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-6-methylphenoxy]piperidin-1-ium-1-carboxylate is sourced from PubChem (CID 90996289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).