tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C16H24N4O3 — CID 155277239

IUPACtert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOc1nccc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)n1
InChIInChI=1S/C16H24N4O3/c1-16(2,3)23-15(21)20-9-11-7-19(8-12(11)10-20)13-5-6-17-14(18-13)22-4/h5-6,11-12H,7-10H2,1-4H3
InChIKeyJHIDMNUIUZDHKS-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.79
Rot. Bonds2

About tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 155277239) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID155277239
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Nametert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOc1nccc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)n1
InChIInChI=1S/C16H24N4O3/c1-16(2,3)23-15(21)20-9-11-7-19(8-12(11)10-20)13-5-6-17-14(18-13)22-4/h5-6,11-12H,7-10H2,1-4H3
InChIKeyJHIDMNUIUZDHKS-UHFFFAOYSA-N
XLogP1.79
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
(3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 167026643
tert-butyl N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]carbamate
CID 71301860
tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate
CID 146082239
tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126422419
methyl 1-(2-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693538
tert-butyl 4-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178932
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl 2-(6-fluoroquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 162718984
tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 19955570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 155277239) is tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is COc1nccc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)n1.
What is the InChIKey of tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is JHIDMNUIUZDHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-16(2,3)23-15(21)20-9-11-7-19(8-12(11)10-20)13-5-6-17-14(18-13)22-4/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 155277239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).