tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride

C98H147Cl3N20O18 — CID 158475838

About tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride

tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride (PubChem CID 158475838) has the molecular formula C98H147Cl3N20O18 and a molecular weight of 1999.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride
• PubChem CID: 158475838
• Molecular Formula: C98H147Cl3N20O18
• Molecular Weight: 1999.73 g/mol
• Exact Mass: 1997.03
• IUPAC Name: tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride
• SMILES: C.C.C.C.C.CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.CCCO.CCCOC(=O)c1cnc2[nH]ccc2c1Cl.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.CCOC(=O)c1cnc2[nH]ccc2c1Cl.Cl.N#CCC(=O)O
• InChI: InChI=1S/C21H30N4O4.C19H23N5O3.C16H22N4O2.C11H11ClN2O2.C10H9ClN2O2.C10H20N2O2.C3H3NO2.C3H8O.5CH4.ClH/c1-5-11-28-19(26)16-12-23-18-15(8-9-22-18)17(16)24-14-7-6-10-25(13-14)20(27)29-21(2,3)4;1-2-10-27-19(26)15-11-22-18-14(6-8-21-18)17(15)23-13-4-3-9-24(12-13)16(25)5-7-20;1-2-8-22-16(21)13-10-19-15-12(5-7-18-15)14(13)20-11-4-3-6-17-9-11;1-2-5-16-11(15)8-6-14-10-7(9(8)12)3-4-13-10;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;4-2-1-3(5)6;1-2-3-4;;;;;;/h8-9,12,14H,5-7,10-11,13H2,1-4H3,(H2,22,23,24);6,8,11,13H,2-5,9-10,12H2,1H3,(H2,21,22,23);5,7,10-11,17H,2-4,6,8-9H2,1H3,(H2,18,19,20);3-4,6H,2,5H2,1H3,(H,13,14);3-5H,2H2,1H3,(H,12,13);8H,4-7,11H2,1-3H3;1H2,(H,5,6);4H,2-3H2,1H3;5*1H4;1H/t14-;13-;11-;;;8-;;;;;;;;/m111..1......../s1
• InChIKey: PHUMGSZQOSCVQA-PHSNSCHWSA-N
• XLogP: 19.18
• TPSA: 533.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1999.73
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride?

The IUPAC name of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride (CID 158475838) is tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride.

What is the SMILES notation for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride?

The canonical SMILES for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride is C.C.C.C.C.CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.CCCO.CCCOC(=O)c1cnc2[nH]ccc2c1Cl.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.CCOC(=O)c1cnc2[nH]ccc2c1Cl.Cl.N#CCC(=O)O.

What is the InChIKey of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride?

The InChIKey is PHUMGSZQOSCVQA-PHSNSCHWSA-N. The full InChI is InChI=1S/C21H30N4O4.C19H23N5O3.C16H22N4O2.C11H11ClN2O2.C10H9ClN2O2.C10H20N2O2.C3H3NO2.C3H8O.5CH4.ClH/c1-5-11-28-19(26)16-12-23-18-15(8-9-22-18)17(16)24-14-7-6-10-25(13-14)20(27)29-21(2,3)4;1-2-10-27-19(26)15-11-22-18-14(6-8-21-18)17(15)23-13-4-3-9-24(12-13)16(25)5-7-20;1-2-8-22-16(21)13-10-19-15-12(5-7-18-15)14(13)20-11-4-3-6-17-9-11;1-2-5-16-11(15)8-6-14-10-7(9(8)12)3-4-13-10;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;4-2-1-3(5)6;1-2-3-4;;;;;;/h8-9,12,14H,5-7,10-11,13H2,1-4H3,(H2,22,23,24);6,8,11,13H,2-5,9-10,12H2,1H3,(H2,21,22,23);5,7,10-11,17H,2-4,6,8-9H2,1H3,(H2,18,19,20);3-4,6H,2,5H2,1H3,(H,13,14);3-5H,2H2,1H3,(H,12,13);8H,4-7,11H2,1-3H3;1H2,(H,5,6);4H,2-3H2,1H3;5*1H4;1H/t14-;13-;11-;;;8-;;;;;;;;/m111..1......../s1.

What are the key properties of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride?

tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride has a molecular weight of 1999.73 g/mol, XLogP of 19.18, 23 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;propan-1-ol;propyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride is sourced from PubChem (CID 158475838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).