tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

C17H25ClN4O2 — CID 155683213

IUPACtert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1cnc(Cl)nc1N1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@]2(C)C1
InChIInChI=1S/C17H25ClN4O2/c1-11-6-19-14(18)20-13(11)21-7-12-8-22(10-17(12,5)9-21)15(23)24-16(2,3)4/h6,12H,7-10H2,1-5H3/t12-,17+/m0/s1
InChIKeyCLWGUWLMGDUQPD-YVEFUNNKSA-N
MW352.87 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 155683213) has the molecular formula C17H25ClN4O2 and a molecular weight of 352.87 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID155683213
Molecular FormulaC17H25ClN4O2
Molecular Weight352.87 g/mol
Exact Mass352.17
IUPAC Nametert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1cnc(Cl)nc1N1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@]2(C)C1
InChIInChI=1S/C17H25ClN4O2/c1-11-6-19-14(18)20-13(11)21-7-12-8-22(10-17(12,5)9-21)15(23)24-16(2,3)4/h6,12H,7-10H2,1-5H3/t12-,17+/m0/s1
InChIKeyCLWGUWLMGDUQPD-YVEFUNNKSA-N
XLogP3.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155454969
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 159519606
tert-butyl 3a-methyl-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 78035523
[(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
CID 155455285
tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 53408539
tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate
CID 148911666
tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 138106317
tert-butyl (3aS,5S,6aS)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 146422919
tert-butyl 4-[(2-chloropyrimidine-5-carbonyl)-cyclopropylamino]piperidine-1-carboxylate
CID 86686152
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
1-(2-chloro-5-methylpyrimidin-4-yl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81474455

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (CID 155683213) is tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is Cc1cnc(Cl)nc1N1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@]2(C)C1.
What is the InChIKey of tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is CLWGUWLMGDUQPD-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H25ClN4O2/c1-11-6-19-14(18)20-13(11)21-7-12-8-22(10-17(12,5)9-21)15(23)24-16(2,3)4/h6,12H,7-10H2,1-5H3/t12-,17+/m0/s1.
What are the key properties of tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 352.87 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-2-(2-chloro-5-methylpyrimidin-4-yl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 155683213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).