benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C27H33F2N3O4 — CID 67891479

About benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67891479) has the molecular formula C27H33F2N3O4 and a molecular weight of 501.57 g/mol. Its IUPAC name is benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

• Compound Name: benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
• PubChem CID: 67891479
• Molecular Formula: C27H33F2N3O4
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.24
• IUPAC Name: benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
• SMILES: CC(C)(C)[C@H](N)C(=O)N1CC[C@@H]2[C@H]1[C@@H](COc1ccc(F)c(F)c1)CN2C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H33F2N3O4/c1-27(2,3)24(30)25(33)31-12-11-22-23(31)18(16-35-19-9-10-20(28)21(29)13-19)14-32(22)26(34)36-15-17-7-5-4-6-8-17/h4-10,13,18,22-24H,11-12,14-16,30H2,1-3H3/t18-,22-,23-,24-/m1/s1
• InChIKey: ULLBAGLYPSNMIJ-RKNIQEAPSA-N
• XLogP: 3.96
• TPSA: 85.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The IUPAC name of benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67891479) is benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

What is the SMILES notation for benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The canonical SMILES for benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CC(C)(C)[C@H](N)C(=O)N1CC[C@@H]2[C@H]1[C@@H](COc1ccc(F)c(F)c1)CN2C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The InChIKey is ULLBAGLYPSNMIJ-RKNIQEAPSA-N. The full InChI is InChI=1S/C27H33F2N3O4/c1-27(2,3)24(30)25(33)31-12-11-22-23(31)18(16-35-19-9-10-20(28)21(29)13-19)14-32(22)26(34)36-15-17-7-5-4-6-8-17/h4-10,13,18,22-24H,11-12,14-16,30H2,1-3H3/t18-,22-,23-,24-/m1/s1.

What are the key properties of benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 501.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67891479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).