tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

C28H37ClF3N5O5 — CID 130418635

About tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 130418635) has the molecular formula C28H37ClF3N5O5 and a molecular weight of 616.08 g/mol. Its IUPAC name is tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 130418635
• Molecular Formula: C28H37ClF3N5O5
• Molecular Weight: 616.08 g/mol
• Exact Mass: 615.24
• IUPAC Name: tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(F)(F)F)CN2C[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C28H37ClF3N5O5/c1-25(2,3)42-24(38)35-10-7-27(8-11-35)12-16(28(30,31)32)13-36(27)14-18-19-20(41-26(4,5)40-19)23(39-18)37-9-6-17-21(29)33-15-34-22(17)37/h6,9,15-16,18-20,23H,7-8,10-14H2,1-5H3/t16?,18-,19-,20-,23-/m1/s1
• InChIKey: FUUIWHBTHDBGQF-RYCLXJHVSA-N
• XLogP: 5.16
• TPSA: 91.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.08
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 130418635) is tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(F)(F)F)CN2C[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is FUUIWHBTHDBGQF-RYCLXJHVSA-N. The full InChI is InChI=1S/C28H37ClF3N5O5/c1-25(2,3)42-24(38)35-10-7-27(8-11-35)12-16(28(30,31)32)13-36(27)14-18-19-20(41-26(4,5)40-19)23(39-18)37-9-6-17-21(29)33-15-34-22(17)37/h6,9,15-16,18-20,23H,7-8,10-14H2,1-5H3/t16?,18-,19-,20-,23-/m1/s1.

What are the key properties of tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?

tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 616.08 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 130418635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).