tert-butyl 2-[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]pyrrolidin-3-yl]acetate

C24H33ClN4O5 — CID 158458477

IUPACtert-butyl 2-[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]pyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(C[C@H]2O[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C1
InChIInChI=1S/C24H33ClN4O5/c1-23(2,3)32-17(30)10-14-6-8-28(11-14)12-16-18-19(34-24(4,5)33-18)22(31-16)29-9-7-15-20(25)26-13-27-21(15)29/h7,9,13-14,16,18-19,22H,6,8,10-12H2,1-5H3/t14?,16-,18-,19-,22-/m1/s1
InChIKeyHEWCPIBLZQBNOS-SEQHXNGFSA-N
MW493.00 g/mol
LogP3.56
Rot. Bonds5

About tert-butyl 2-[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]pyrrolidin-3-yl]acetate

tert-butyl 2-[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]pyrrolidin-3-yl]acetate (PubChem CID 158458477) has the molecular formula C24H33ClN4O5 and a molecular weight of 493.00 g/mol. Its IUPAC name is tert-butyl 2-[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]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[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]pyrrolidin-3-yl]acetate
PubChem CID158458477
Molecular FormulaC24H33ClN4O5
Molecular Weight493.00 g/mol
Exact Mass492.21
IUPAC Nametert-butyl 2-[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]pyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(C[C@H]2O[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C1
InChIInChI=1S/C24H33ClN4O5/c1-23(2,3)32-17(30)10-14-6-8-28(11-14)12-16-18-19(34-24(4,5)33-18)22(31-16)29-9-7-15-20(25)26-13-27-21(15)29/h7,9,13-14,16,18-19,22H,6,8,10-12H2,1-5H3/t14?,16-,18-,19-,22-/m1/s1
InChIKeyHEWCPIBLZQBNOS-SEQHXNGFSA-N
XLogP3.56
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[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]pyrrolidin-3-yl]acetate with MolForge

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Related Compounds

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
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
[(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 2-methylpropanoate
CID 169132844
(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde;[(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]methanol;deuterioethane
CID 165097278
tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate
CID 160973949
tert-butyl 8-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-oxa-1,8-diazaspiro[5.5]undecane-1-carboxylate
CID 130418578
tert-butyl N-[[(3R)-4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]morpholin-3-yl]methyl]carbamate
CID 130418559
7-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 122482752
7-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 122482754
methyl 7-[2-[(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]ethyl]quinoline-2-carboxylate
CID 155315071
[(3aR,4R,6S,6aS)-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]-(3-chlorophenyl)methanone
CID 122669415
5-[[(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]methoxy]quinoline
CID 126637699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[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]pyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[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]pyrrolidin-3-yl]acetate (CID 158458477) is tert-butyl 2-[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]pyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[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]pyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[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]pyrrolidin-3-yl]acetate is CC(C)(C)OC(=O)CC1CCN(C[C@H]2O[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C1.
What is the InChIKey of tert-butyl 2-[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]pyrrolidin-3-yl]acetate?
The InChIKey is HEWCPIBLZQBNOS-SEQHXNGFSA-N. The full InChI is InChI=1S/C24H33ClN4O5/c1-23(2,3)32-17(30)10-14-6-8-28(11-14)12-16-18-19(34-24(4,5)33-18)22(31-16)29-9-7-15-20(25)26-13-27-21(15)29/h7,9,13-14,16,18-19,22H,6,8,10-12H2,1-5H3/t14?,16-,18-,19-,22-/m1/s1.
What are the key properties of tert-butyl 2-[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]pyrrolidin-3-yl]acetate?
tert-butyl 2-[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]pyrrolidin-3-yl]acetate has a molecular weight of 493.00 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[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]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 158458477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).