tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

C30H37F3N4O3 — CID 129225413

About tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (PubChem CID 129225413) has the molecular formula C30H37F3N4O3 and a molecular weight of 558.65 g/mol. Its IUPAC name is tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• PubChem CID: 129225413
• Molecular Formula: C30H37F3N4O3
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.28
• IUPAC Name: tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• SMILES: C=C(CN1C(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)c2ccncc21)N(CCCC(F)(F)F)c1ccccc1C
• InChI: InChI=1S/C30H37F3N4O3/c1-21-9-6-7-10-24(21)36(16-8-12-30(31,32)33)22(2)20-37-25-19-34-15-11-23(25)29(26(37)38)13-17-35(18-14-29)27(39)40-28(3,4)5/h6-7,9-11,15,19H,2,8,12-14,16-18,20H2,1,3-5H3
• InChIKey: HAZZWBIDBVPEMC-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The IUPAC name of tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (CID 129225413) is tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

What is the SMILES notation for tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The canonical SMILES for tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is C=C(CN1C(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)c2ccncc21)N(CCCC(F)(F)F)c1ccccc1C.

What is the InChIKey of tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The InChIKey is HAZZWBIDBVPEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O3/c1-21-9-6-7-10-24(21)36(16-8-12-30(31,32)33)22(2)20-37-25-19-34-15-11-23(25)29(26(37)38)13-17-35(18-14-29)27(39)40-28(3,4)5/h6-7,9-11,15,19H,2,8,12-14,16-18,20H2,1,3-5H3.

What are the key properties of tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate has a molecular weight of 558.65 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1'-[2-[2-methyl-N-(4,4,4-trifluorobutyl)anilino]prop-2-enyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is sourced from PubChem (CID 129225413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).