tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C27H35ClFN5O5 — CID 155122315

IUPACtert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2C2[C@H]3O[C@@H](n4cc(F)c5c(Cl)ncnc54)[C@@H]4OC(C)(C)O[C@]234)CC1
InChIInChI=1S/C27H35ClFN5O5/c1-24(2,3)38-23(35)32-11-8-26(9-12-32)7-6-10-34(26)17-18-27(17)19(37-25(4,5)39-27)22(36-18)33-13-15(29)16-20(28)30-14-31-21(16)33/h13-14,17-19,22H,6-12H2,1-5H3/t17?,18-,19+,22-,27-/m1/s1
InChIKeyPTEGRCHAPFBCLA-CLZNECQWSA-N
MW564.06 g/mol
LogP4.26
Rot. Bonds2

About tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 155122315) has the molecular formula C27H35ClFN5O5 and a molecular weight of 564.06 g/mol. Its IUPAC name is tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID155122315
Molecular FormulaC27H35ClFN5O5
Molecular Weight564.06 g/mol
Exact Mass563.23
IUPAC Nametert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2C2[C@H]3O[C@@H](n4cc(F)c5c(Cl)ncnc54)[C@@H]4OC(C)(C)O[C@]234)CC1
InChIInChI=1S/C27H35ClFN5O5/c1-24(2,3)38-23(35)32-11-8-26(9-12-32)7-6-10-34(26)17-18-27(17)19(37-25(4,5)39-27)22(36-18)33-13-15(29)16-20(28)30-14-31-21(16)33/h13-14,17-19,22H,6-12H2,1-5H3/t17?,18-,19+,22-,27-/m1/s1
InChIKeyPTEGRCHAPFBCLA-CLZNECQWSA-N
XLogP4.26
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.06
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 155122315) is tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN2C2[C@H]3O[C@@H](n4cc(F)c5c(Cl)ncnc54)[C@@H]4OC(C)(C)O[C@]234)CC1.
What is the InChIKey of tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is PTEGRCHAPFBCLA-CLZNECQWSA-N. The full InChI is InChI=1S/C27H35ClFN5O5/c1-24(2,3)38-23(35)32-11-8-26(9-12-32)7-6-10-34(26)17-18-27(17)19(37-25(4,5)39-27)22(36-18)33-13-15(29)16-20(28)30-14-31-21(16)33/h13-14,17-19,22H,6-12H2,1-5H3/t17?,18-,19+,22-,27-/m1/s1.
What are the key properties of tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 564.06 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(1R,3R,5R,6R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155122315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).