tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate

C15H23N5O3 — CID 166058415

IUPACtert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate
SMILESCn1cc2c(n1)NC(=O)N(C1CCN(C(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C15H23N5O3/c1-15(2,3)23-14(22)19-6-5-11(9-19)20-8-10-7-18(4)17-12(10)16-13(20)21/h7,11H,5-6,8-9H2,1-4H3,(H,16,17,21)
InChIKeyLUEHVGDHHXSIBM-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.78
Rot. Bonds1

About tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate (PubChem CID 166058415) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate
PubChem CID166058415
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Nametert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate
SMILESCn1cc2c(n1)NC(=O)N(C1CCN(C(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C15H23N5O3/c1-15(2,3)23-14(22)19-6-5-11(9-19)20-8-10-7-18(4)17-12(10)16-13(20)21/h7,11H,5-6,8-9H2,1-4H3,(H,16,17,21)
InChIKeyLUEHVGDHHXSIBM-UHFFFAOYSA-N
XLogP1.78
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-methyl-5-oxo-4,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate
CID 166058238
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
tert-butyl (3R)-3-(4-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 168686809
1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690127
tert-butyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 58430292
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412
tert-butyl 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168506489
tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate
CID 138622089
tert-butyl 3-(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 134494479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate (CID 166058415) is tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate is Cn1cc2c(n1)NC(=O)N(C1CCN(C(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is LUEHVGDHHXSIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-15(2,3)23-14(22)19-6-5-11(9-19)20-8-10-7-18(4)17-12(10)16-13(20)21/h7,11H,5-6,8-9H2,1-4H3,(H,16,17,21).
What are the key properties of tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166058415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).