tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate

C27H40ClN5O6 — CID 155122069

About tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate

tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate (PubChem CID 155122069) has the molecular formula C27H40ClN5O6 and a molecular weight of 566.10 g/mol. Its IUPAC name is tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate
• PubChem CID: 155122069
• Molecular Formula: C27H40ClN5O6
• Molecular Weight: 566.10 g/mol
• Exact Mass: 565.27
• IUPAC Name: tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC2(CN(C[C@@H]3C[C@@H](OC(C)(C)O)[C@H](n4ccc5c(Cl)ncnc54)O3)CCO2)C1
• InChI: InChI=1S/C27H40ClN5O6/c1-25(2,3)39-24(34)32-9-6-8-27(16-32)15-31(11-12-36-27)14-18-13-20(38-26(4,5)35)23(37-18)33-10-7-19-21(28)29-17-30-22(19)33/h7,10,17-18,20,23,35H,6,8-9,11-16H2,1-5H3/t18-,20+,23+,27?/m0/s1
• InChIKey: LKSZSZHUJFRJPU-JVYLLHQESA-N
• XLogP: 3.59
• TPSA: 111.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.10
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate?

The IUPAC name of tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate (CID 155122069) is tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate?

The canonical SMILES for tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CN(C[C@@H]3C[C@@H](OC(C)(C)O)[C@H](n4ccc5c(Cl)ncnc54)O3)CCO2)C1.

What is the InChIKey of tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate?

The InChIKey is LKSZSZHUJFRJPU-JVYLLHQESA-N. The full InChI is InChI=1S/C27H40ClN5O6/c1-25(2,3)39-24(34)32-9-6-8-27(16-32)15-31(11-12-36-27)14-18-13-20(38-26(4,5)35)23(37-18)33-10-7-19-21(28)29-17-30-22(19)33/h7,10,17-18,20,23,35H,6,8-9,11-16H2,1-5H3/t18-,20+,23+,27?/m0/s1.

What are the key properties of tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate?

tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate has a molecular weight of 566.10 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate is sourced from PubChem (CID 155122069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).