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

C57H102N10O6 — CID 158356526

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

tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;methane;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine (PubChem CID 158356526) has the molecular formula C57H102N10O6 and a molecular weight of 1023.51 g/mol. Its IUPAC name is tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;methane;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;methane;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine
• PubChem CID: 158356526
• Molecular Formula: C57H102N10O6
• Molecular Weight: 1023.51 g/mol
• Exact Mass: 1022.80
• IUPAC Name: tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;methane;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine
• SMILES: C.C.C.C.C.CC(C)(C)OC(=O)N1CCC2CCNCC21.CC(C)(C)OC(=O)n1ccc2ccncc21.CN1CCC2CCN(C(=O)OC(C)(C)C)C2C1.CN1CCC2CCNC2C1.c1cc2cc[nH]c2cn1
• InChI: InChI=1S/C13H24N2O2.C12H22N2O2.C12H14N2O2.C8H16N2.C7H6N2.5CH4/c1-13(2,3)17-12(16)15-8-6-10-5-7-14(4)9-11(10)15;2*1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14;1-10-5-3-7-2-4-9-8(7)6-10;1-3-8-5-7-6(1)2-4-9-7;;;;;/h10-11H,5-9H2,1-4H3;9-10,13H,4-8H2,1-3H3;4-8H,1-3H3;7-9H,2-6H2,1H3;1-5,9H;5*1H4
• InChIKey: GSYFDBGTIPETOZ-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.51
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;methane;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine?

The IUPAC name of tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;methane;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine (CID 158356526) is tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;methane;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine.

What is the SMILES notation for tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;methane;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine?

The canonical SMILES for tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;methane;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine is C.C.C.C.C.CC(C)(C)OC(=O)N1CCC2CCNCC21.CC(C)(C)OC(=O)n1ccc2ccncc21.CN1CCC2CCN(C(=O)OC(C)(C)C)C2C1.CN1CCC2CCNC2C1.c1cc2cc[nH]c2cn1.

What is the InChIKey of tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;methane;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine?

The InChIKey is GSYFDBGTIPETOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2.C12H22N2O2.C12H14N2O2.C8H16N2.C7H6N2.5CH4/c1-13(2,3)17-12(16)15-8-6-10-5-7-14(4)9-11(10)15;2*1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14;1-10-5-3-7-2-4-9-8(7)6-10;1-3-8-5-7-6(1)2-4-9-7;;;;;/h10-11H,5-9H2,1-4H3;9-10,13H,4-8H2,1-3H3;4-8H,1-3H3;7-9H,2-6H2,1H3;1-5,9H;5*1H4.

What are the key properties of tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;methane;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine?

tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;methane;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine has a molecular weight of 1023.51 g/mol, XLogP of 11.42, 0 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;methane;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;1H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 158356526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).