tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C16H20ClN3O2 — CID 87177247

IUPACtert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(c3ccc(Cl)nc3)CC2C1
InChIInChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)20-9-11-7-19(8-12(11)10-20)13-4-5-14(17)18-6-13/h4-7,12H,8-10H2,1-3H3
InChIKeyASISQLCGVUMIAP-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.31
Rot. Bonds1

About tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 87177247) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID87177247
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Nametert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(c3ccc(Cl)nc3)CC2C1
InChIInChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)20-9-11-7-19(8-12(11)10-20)13-4-5-14(17)18-6-13/h4-7,12H,8-10H2,1-3H3
InChIKeyASISQLCGVUMIAP-UHFFFAOYSA-N
XLogP3.31
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66847096
tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 67416432
tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66846140
tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate
CID 71630952
tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 175662196
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658
tert-butyl 2-chloro-8-(2-hydroxyethylamino)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 164855223
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 177230701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 87177247) is tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2=CN(c3ccc(Cl)nc3)CC2C1.
What is the InChIKey of tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is ASISQLCGVUMIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)20-9-11-7-19(8-12(11)10-20)13-4-5-14(17)18-6-13/h4-7,12H,8-10H2,1-3H3.
What are the key properties of tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 321.81 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 87177247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).