tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate

C29H39ClN4O4 — CID 155122231

IUPACtert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC=C2C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@H]23)CC1
InChIInChI=1S/C29H39ClN4O4/c1-27(2,3)38-26(35)33-13-10-29(11-14-33)9-6-7-19(29)15-18-16-21(23-22(18)36-28(4,5)37-23)34-12-8-20-24(30)31-17-32-25(20)34/h7-8,12,17-18,21-23H,6,9-11,13-16H2,1-5H3/t18-,21+,22+,23-/m0/s1
InChIKeyIJHDRSAZYMQIEW-MKWLTTDUSA-N
MW543.11 g/mol
LogP6.29
Rot. Bonds3

About tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 155122231) has the molecular formula C29H39ClN4O4 and a molecular weight of 543.11 g/mol. Its IUPAC name is tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID155122231
Molecular FormulaC29H39ClN4O4
Molecular Weight543.11 g/mol
Exact Mass542.27
IUPAC Nametert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC=C2C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@H]23)CC1
InChIInChI=1S/C29H39ClN4O4/c1-27(2,3)38-26(35)33-13-10-29(11-14-33)9-6-7-19(29)15-18-16-21(23-22(18)36-28(4,5)37-23)34-12-8-20-24(30)31-17-32-25(20)34/h7-8,12,17-18,21-23H,6,9-11,13-16H2,1-5H3/t18-,21+,22+,23-/m0/s1
InChIKeyIJHDRSAZYMQIEW-MKWLTTDUSA-N
XLogP6.29
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.11
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418736
tert-butyl 1-[[(3aS,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418941
[(3aS,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 165035307
[(3aS,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 163335506
tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 167460633
[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 140776531
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
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
tert-butyl 1-[(3aS,4R,6S,6aR)-4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418698
tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate
CID 130418662
tert-butyl 2-[2-[(3aR,4S,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]ethyl]pyrrolo[3,2-b]pyridine-1-carboxylate
CID 139449469
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate (CID 155122231) is tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC=C2C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@H]23)CC1.
What is the InChIKey of tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is IJHDRSAZYMQIEW-MKWLTTDUSA-N. The full InChI is InChI=1S/C29H39ClN4O4/c1-27(2,3)38-26(35)33-13-10-29(11-14-33)9-6-7-19(29)15-18-16-21(23-22(18)36-28(4,5)37-23)34-12-8-20-24(30)31-17-32-25(20)34/h7-8,12,17-18,21-23H,6,9-11,13-16H2,1-5H3/t18-,21+,22+,23-/m0/s1.
What are the key properties of tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 543.11 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 155122231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).