tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane

C26H50N4O4 — CID 167551489

IUPACtert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1C[C@H]2CCCN[C@H]2C1.CN1CCC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C13H24N2O2.C12H22N2O2.CH4/c1-13(2,3)17-12(16)15-8-10-6-5-7-14(4)11(10)9-15;1-12(2,3)16-11(15)14-7-9-5-4-6-13-10(9)8-14;/h10-11H,5-9H2,1-4H3;9-10,13H,4-8H2,1-3H3;1H4/t10-,11+;9-,10+;/m11./s1
InChIKeyCLOZZMQXGJDIQY-DWZSRPRDSA-N
MW482.71 g/mol
LogP4.19
Rot. Bonds

About tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane

tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane (PubChem CID 167551489) has the molecular formula C26H50N4O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane
PubChem CID167551489
Molecular FormulaC26H50N4O4
Molecular Weight482.71 g/mol
Exact Mass482.38
IUPAC Nametert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1C[C@H]2CCCN[C@H]2C1.CN1CCC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C13H24N2O2.C12H22N2O2.CH4/c1-13(2,3)17-12(16)15-8-10-6-5-7-14(4)11(10)9-15;1-12(2,3)16-11(15)14-7-9-5-4-6-13-10(9)8-14;/h10-11H,5-9H2,1-4H3;9-10,13H,4-8H2,1-3H3;1H4/t10-,11+;9-,10+;/m11./s1
InChIKeyCLOZZMQXGJDIQY-DWZSRPRDSA-N
XLogP4.19
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.71
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane with MolForge

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Related Compounds

tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 155324247
tert-butyl 2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 130003318
tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 82387774
tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999
tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate
CID 97183918
(6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;methane;penta-1,3-diyne
CID 159897958
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 86222703
tert-butyl (3S)-3-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 97298298
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane?
The IUPAC name of tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane (CID 167551489) is tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane.
What is the SMILES notation for tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane?
The canonical SMILES for tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane is C.CC(C)(C)OC(=O)N1C[C@H]2CCCN[C@H]2C1.CN1CCC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21.
What is the InChIKey of tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane?
The InChIKey is CLOZZMQXGJDIQY-DWZSRPRDSA-N. The full InChI is InChI=1S/C13H24N2O2.C12H22N2O2.CH4/c1-13(2,3)17-12(16)15-8-10-6-5-7-14(4)11(10)9-15;1-12(2,3)16-11(15)14-7-9-5-4-6-13-10(9)8-14;/h10-11H,5-9H2,1-4H3;9-10,13H,4-8H2,1-3H3;1H4/t10-,11+;9-,10+;/m11./s1.
What are the key properties of tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane?
tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane has a molecular weight of 482.71 g/mol, XLogP of 4.19, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane is sourced from PubChem (CID 167551489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).