tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate

C31H39F3N4O3 — CID 68577464

About tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate

tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate (PubChem CID 68577464) has the molecular formula C31H39F3N4O3 and a molecular weight of 572.67 g/mol. Its IUPAC name is tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate
• PubChem CID: 68577464
• Molecular Formula: C31H39F3N4O3
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.30
• IUPAC Name: tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate
• SMILES: Cc1cc(C(F)(F)F)nc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CN(C(=O)OC(C)(C)C)C3)CC2C1
• InChI: InChI=1S/C31H39F3N4O3/c1-20-13-25(31(32,33)34)35-21(2)26(20)27(39)37-16-22-14-36(15-23(22)17-37)12-11-30(24-9-7-6-8-10-24)18-38(19-30)28(40)41-29(3,4)5/h6-10,13,22-23H,11-12,14-19H2,1-5H3
• InChIKey: BRCMWBXZHCPRKT-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate (CID 68577464) is tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate is Cc1cc(C(F)(F)F)nc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CN(C(=O)OC(C)(C)C)C3)CC2C1.

What is the InChIKey of tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate?

The InChIKey is BRCMWBXZHCPRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4O3/c1-20-13-25(31(32,33)34)35-21(2)26(20)27(39)37-16-22-14-36(15-23(22)17-37)12-11-30(24-9-7-6-8-10-24)18-38(19-30)28(40)41-29(3,4)5/h6-10,13,22-23H,11-12,14-19H2,1-5H3.

What are the key properties of tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate?

tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate has a molecular weight of 572.67 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[5-[2,4-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidine-1-carboxylate is sourced from PubChem (CID 68577464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).