tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate

C27H38ClN5O6 — CID 130419081

About tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate

tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate (PubChem CID 130419081) has the molecular formula C27H38ClN5O6 and a molecular weight of 564.08 g/mol. Its IUPAC name is tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate
• PubChem CID: 130419081
• Molecular Formula: C27H38ClN5O6
• Molecular Weight: 564.08 g/mol
• Exact Mass: 563.25
• IUPAC Name: tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOC2(CCCN(C[C@H]3O[C@@H](n4ccc5c(Cl)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)C2)C1
• InChI: InChI=1S/C27H38ClN5O6/c1-25(2,3)39-24(34)32-11-12-35-27(15-32)8-6-9-31(14-27)13-18-19-20(38-26(4,5)37-19)23(36-18)33-10-7-17-21(28)29-16-30-22(17)33/h7,10,16,18-20,23H,6,8-9,11-15H2,1-5H3/t18-,19-,20-,23-,27?/m1/s1
• InChIKey: MXVCGUQZMHSTGT-MDVXBWIUSA-N
• XLogP: 3.60
• TPSA: 100.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.08
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate?

The IUPAC name of tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate (CID 130419081) is tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate.

What is the SMILES notation for tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate?

The canonical SMILES for tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate is CC(C)(C)OC(=O)N1CCOC2(CCCN(C[C@H]3O[C@@H](n4ccc5c(Cl)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)C2)C1.

What is the InChIKey of tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate?

The InChIKey is MXVCGUQZMHSTGT-MDVXBWIUSA-N. The full InChI is InChI=1S/C27H38ClN5O6/c1-25(2,3)39-24(34)32-11-12-35-27(15-32)8-6-9-31(14-27)13-18-19-20(38-26(4,5)37-19)23(36-18)33-10-7-17-21(28)29-16-30-22(17)33/h7,10,16,18-20,23H,6,8-9,11-15H2,1-5H3/t18-,19-,20-,23-,27?/m1/s1.

What are the key properties of tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate?

tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate has a molecular weight of 564.08 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate is sourced from PubChem (CID 130419081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).