tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine

C89H112N16O21 — CID 161208350

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine (PubChem CID 161208350) has the molecular formula C89H112N16O21 and a molecular weight of 1741.97 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine.

Molecular Properties

• Compound Name: tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine
• PubChem CID: 161208350
• Molecular Formula: C89H112N16O21
• Molecular Weight: 1741.97 g/mol
• Exact Mass: 1740.82
• IUPAC Name: tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine
• SMILES: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.CCOC(=O)C1(O)Cc2cccnc2N1C.CCOC(=O)c1cc2ccc(=O)[nH]c2[nH]1.CCOC(=O)c1cc2ccc(C)nc2[nH]1.CCOC(=O)c1cc2ccc[n+]([O-])c2n1C.CCOC(=O)c1cc2cccnc2[nH]1.CCOC(=O)c1cc2cccnc2n1C.CNc1ncccc1C.Cc1cccnc1N
• InChI: InChI=1S/C11H14N2O3.C11H12N2O3.2C11H12N2O2.C10H10N2O3.C10H10N2O2.C10H18O5.C7H10N2.C6H8N2.C2H6O/c1-3-16-10(14)11(15)7-8-5-4-6-12-9(8)13(11)2;1-3-16-11(14)9-7-8-5-4-6-13(15)10(8)12(9)2;1-3-15-11(14)9-6-8-5-4-7(2)12-10(8)13-9;1-3-15-11(14)9-7-8-5-4-6-12-10(8)13(9)2;1-2-15-10(14)7-5-6-3-4-8(13)12-9(6)11-7;1-2-14-10(13)8-6-7-4-3-5-11-9(7)12-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-6-4-3-5-9-7(6)8-2;1-5-3-2-4-8-6(5)7;1-2-3/h4-6,15H,3,7H2,1-2H3;4-7H,3H2,1-2H3;4-6H,3H2,1-2H3,(H,12,13);4-7H,3H2,1-2H3;3-5H,2H2,1H3,(H2,11,12,13);3-6H,2H2,1H3,(H,11,12);1-6H3;3-5H,1-2H3,(H,8,9);2-4H,1H3,(H2,7,8);3H,2H2,1H3
• InChIKey: UVXCIJQUIIGHIQ-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 495.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1741.97
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine?

The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine (CID 161208350) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine.

What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine?

The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.CCOC(=O)C1(O)Cc2cccnc2N1C.CCOC(=O)c1cc2ccc(=O)[nH]c2[nH]1.CCOC(=O)c1cc2ccc(C)nc2[nH]1.CCOC(=O)c1cc2ccc[n+]([O-])c2n1C.CCOC(=O)c1cc2cccnc2[nH]1.CCOC(=O)c1cc2cccnc2n1C.CNc1ncccc1C.Cc1cccnc1N.

What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine?

The InChIKey is UVXCIJQUIIGHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3.C11H12N2O3.2C11H12N2O2.C10H10N2O3.C10H10N2O2.C10H18O5.C7H10N2.C6H8N2.C2H6O/c1-3-16-10(14)11(15)7-8-5-4-6-12-9(8)13(11)2;1-3-16-11(14)9-7-8-5-4-6-13(15)10(8)12(9)2;1-3-15-11(14)9-6-8-5-4-7(2)12-10(8)13-9;1-3-15-11(14)9-7-8-5-4-6-12-10(8)13(9)2;1-2-15-10(14)7-5-6-3-4-8(13)12-9(6)11-7;1-2-14-10(13)8-6-7-4-3-5-11-9(7)12-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-6-4-3-5-9-7(6)8-2;1-5-3-2-4-8-6(5)7;1-2-3/h4-6,15H,3,7H2,1-2H3;4-7H,3H2,1-2H3;4-6H,3H2,1-2H3,(H,12,13);4-7H,3H2,1-2H3;3-5H,2H2,1H3,(H2,11,12,13);3-6H,2H2,1H3,(H,11,12);1-6H3;3-5H,1-2H3,(H,8,9);2-4H,1H3,(H2,7,8);3H,2H2,1H3.

What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine?

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine has a molecular weight of 1741.97 g/mol, XLogP of 13.16, 13 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1-methyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-2-carboxylate;ethyl 1-methylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine is sourced from PubChem (CID 161208350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).