tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C31H41FN4O4 — CID 152884743

About tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 152884743) has the molecular formula C31H41FN4O4 and a molecular weight of 552.69 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 152884743
• Molecular Formula: C31H41FN4O4
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.31
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@H](C#N)Cc1ccc(N2CCC3C2CCN3C2COC2)cc1F
• InChI: InChI=1S/C31H41FN4O4/c1-31(2,3)40-30(38)36-23-7-5-21(14-23)29(36)28(37)13-19(16-33)12-20-4-6-22(15-25(20)32)34-10-8-27-26(34)9-11-35(27)24-17-39-18-24/h4,6,15,19,21,23-24,26-27,29H,5,7-14,17-18H2,1-3H3/t19-,21+,23-,26?,27?,29+/m1/s1
• InChIKey: UCEFMLUWGZIIRQ-UNXNOQONSA-N
• XLogP: 4.31
• TPSA: 86.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 152884743) is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@H](C#N)Cc1ccc(N2CCC3C2CCN3C2COC2)cc1F.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is UCEFMLUWGZIIRQ-UNXNOQONSA-N. The full InChI is InChI=1S/C31H41FN4O4/c1-31(2,3)40-30(38)36-23-7-5-21(14-23)29(36)28(37)13-19(16-33)12-20-4-6-22(15-25(20)32)34-10-8-27-26(34)9-11-35(27)24-17-39-18-24/h4,6,15,19,21,23-24,26-27,29H,5,7-14,17-18H2,1-3H3/t19-,21+,23-,26?,27?,29+/m1/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 552.69 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 152884743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).