tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate

C25H35F2N5O5 — CID 160973949

About tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate

tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate (PubChem CID 160973949) has the molecular formula C25H35F2N5O5 and a molecular weight of 523.58 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate
• PubChem CID: 160973949
• Molecular Formula: C25H35F2N5O5
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.26
• IUPAC Name: tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@@H]1CC(F)(F)CN1C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C25H35F2N5O5/c1-23(2,3)35-17(33)7-6-14-10-25(26,27)12-31(14)11-16-18-19(37-24(4,5)36-18)22(34-16)32-9-8-15-20(28)29-13-30-21(15)32/h8-9,13-14,16,18-19,22H,6-7,10-12H2,1-5H3,(H2,28,29,30)/t14-,16-,18-,19-,22-/m1/s1
• InChIKey: SYPRSKFWQXEOHJ-XTSRKLGDSA-N
• XLogP: 3.26
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate?

The IUPAC name of tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate (CID 160973949) is tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate is CC(C)(C)OC(=O)CC[C@@H]1CC(F)(F)CN1C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate?

The InChIKey is SYPRSKFWQXEOHJ-XTSRKLGDSA-N. The full InChI is InChI=1S/C25H35F2N5O5/c1-23(2,3)35-17(33)7-6-14-10-25(26,27)12-31(14)11-16-18-19(37-24(4,5)36-18)22(34-16)32-9-8-15-20(28)29-13-30-21(15)32/h8-9,13-14,16,18-19,22H,6-7,10-12H2,1-5H3,(H2,28,29,30)/t14-,16-,18-,19-,22-/m1/s1.

What are the key properties of tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate?

tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate has a molecular weight of 523.58 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate is sourced from PubChem (CID 160973949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).