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

C19H30N4O4 — CID 143330902

IUPACtert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane
SMILESCC(C)(C)OC(=O)N1CC2CN(c3ncc(C=O)cn3)CC2C1.CCOC
InChIInChI=1S/C16H22N4O3.C3H8O/c1-16(2,3)23-15(22)20-8-12-6-19(7-13(12)9-20)14-17-4-11(10-21)5-18-14;1-3-4-2/h4-5,10,12-13H,6-9H2,1-3H3;3H2,1-2H3
InChIKeySUANOHAAJUCVNT-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.24
Rot. Bonds3

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

tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane (PubChem CID 143330902) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane.

Molecular Properties

Compound Nametert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane
PubChem CID143330902
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Nametert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane
SMILESCC(C)(C)OC(=O)N1CC2CN(c3ncc(C=O)cn3)CC2C1.CCOC
InChIInChI=1S/C16H22N4O3.C3H8O/c1-16(2,3)23-15(22)20-8-12-6-19(7-13(12)9-20)14-17-4-11(10-21)5-18-14;1-3-4-2/h4-5,10,12-13H,6-9H2,1-3H3;3H2,1-2H3
InChIKeySUANOHAAJUCVNT-UHFFFAOYSA-N
XLogP2.24
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 169123422
tert-butyl 2-(6-fluoroquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 162718984
tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 87137572
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155277239
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate
CID 155795223
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane?
The IUPAC name of tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane (CID 143330902) is tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane.
What is the SMILES notation for tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane?
The canonical SMILES for tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane is CC(C)(C)OC(=O)N1CC2CN(c3ncc(C=O)cn3)CC2C1.CCOC.
What is the InChIKey of tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane?
The InChIKey is SUANOHAAJUCVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3.C3H8O/c1-16(2,3)23-15(22)20-8-12-6-19(7-13(12)9-20)14-17-4-11(10-21)5-18-14;1-3-4-2/h4-5,10,12-13H,6-9H2,1-3H3;3H2,1-2H3.
What are the key properties of tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane?
tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane has a molecular weight of 378.47 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane is sourced from PubChem (CID 143330902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).