tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C17H22N4O5 — CID 168692884

IUPACtert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ncc3c(n2)CN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C17H22N4O5/c1-17(2,3)26-16(24)20-7-11-6-18-15(19-12(11)9-20)21-8-10(5-13(21)22)14(23)25-4/h6,10H,5,7-9H2,1-4H3
InChIKeyCXGGEEQTDOXXCW-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.25
Rot. Bonds2

About tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 168692884) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID168692884
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Nametert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ncc3c(n2)CN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C17H22N4O5/c1-17(2,3)26-16(24)20-7-11-6-18-15(19-12(11)9-20)21-8-10(5-13(21)22)14(23)25-4/h6,10H,5,7-9H2,1-4H3
InChIKeyCXGGEEQTDOXXCW-UHFFFAOYSA-N
XLogP1.25
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 168692904
tert-butyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 168701772
tert-butyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 168680541
tert-butyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 168503572
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196
tert-butyl 2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46261777
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695409
methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695406

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 168692884) is tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is COC(=O)C1CC(=O)N(c2ncc3c(n2)CN(C(=O)OC(C)(C)C)C3)C1.
What is the InChIKey of tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is CXGGEEQTDOXXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-17(2,3)26-16(24)20-7-11-6-18-15(19-12(11)9-20)21-8-10(5-13(21)22)14(23)25-4/h6,10H,5,7-9H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 168692884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).