tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C19H26ClN3O4 — CID 71171786

IUPACtert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1[nH]c(=O)c(Cl)c(C)c1C(=O)N1CC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C19H26ClN3O4/c1-10-14(11(2)21-16(24)15(10)20)17(25)22-6-12-8-23(9-13(12)7-22)18(26)27-19(3,4)5/h12-13H,6-9H2,1-5H3,(H,21,24)
InChIKeyYHEKEBVCYYVJJG-UHFFFAOYSA-N
MW395.89 g/mol
LogP2.58
Rot. Bonds1

About tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 71171786) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID71171786
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Nametert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1[nH]c(=O)c(Cl)c(C)c1C(=O)N1CC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C19H26ClN3O4/c1-10-14(11(2)21-16(24)15(10)20)17(25)22-6-12-8-23(9-13(12)7-22)18(26)27-19(3,4)5/h12-13H,6-9H2,1-5H3,(H,21,24)
InChIKeyYHEKEBVCYYVJJG-UHFFFAOYSA-N
XLogP2.58
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
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CID 155890892
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 124675485
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
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 (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 71171786) is tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is Cc1[nH]c(=O)c(Cl)c(C)c1C(=O)N1CC2CN(C(=O)OC(C)(C)C)CC2C1.
What is the InChIKey of tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is YHEKEBVCYYVJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-10-14(11(2)21-16(24)15(10)20)17(25)22-6-12-8-23(9-13(12)7-22)18(26)27-19(3,4)5/h12-13H,6-9H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 395.89 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-chloro-2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 71171786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).