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

C77H106Cl2N18O15 — CID 157089246

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

tert-butyl (3S)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride (PubChem CID 157089246) has the molecular formula C77H106Cl2N18O15 and a molecular weight of 1594.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride
• PubChem CID: 157089246
• Molecular Formula: C77H106Cl2N18O15
• Molecular Weight: 1594.71 g/mol
• Exact Mass: 1592.75
• IUPAC Name: tert-butyl (3S)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)N1CCC[C@H](N)C1.CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCCN(C(=O)CC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCCN(C(=O)OC(C)(C)C)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCCNC1.Cl.N#CCC(=O)O
• InChI: InChI=1S/C20H28N4O4.C18H21N5O3.C15H20N4O2.C10H9ClN2O2.C10H20N2O2.C3H3NO2.CH4.ClH/c1-5-27-18(25)15-11-22-17-14(8-9-21-17)16(15)23-13-7-6-10-24(12-13)19(26)28-20(2,3)4;1-2-26-18(25)14-10-21-17-13(6-8-20-17)16(14)22-12-4-3-9-23(11-12)15(24)5-7-19;1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;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;;/h8-9,11,13H,5-7,10,12H2,1-4H3,(H2,21,22,23);6,8,10,12H,2-5,9,11H2,1H3,(H2,20,21,22);5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);3-5H,2H2,1H3,(H,12,13);8H,4-7,11H2,1-3H3;1H2,(H,5,6);1H4;1H/t13-;12-;10-;;8-;;;/m000.0.../s1
• InChIKey: DXXDTOXABFNVHA-AGUQGNCESA-N
• XLogP: 12.29
• TPSA: 458.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1594.71
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride (CID 157089246) is tert-butyl (3S)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride.

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

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

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

The InChIKey is DXXDTOXABFNVHA-AGUQGNCESA-N. The full InChI is InChI=1S/C20H28N4O4.C18H21N5O3.C15H20N4O2.C10H9ClN2O2.C10H20N2O2.C3H3NO2.CH4.ClH/c1-5-27-18(25)15-11-22-17-14(8-9-21-17)16(15)23-13-7-6-10-24(12-13)19(26)28-20(2,3)4;1-2-26-18(25)14-10-21-17-13(6-8-20-17)16(14)22-12-4-3-9-23(11-12)15(24)5-7-19;1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;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;;/h8-9,11,13H,5-7,10,12H2,1-4H3,(H2,21,22,23);6,8,10,12H,2-5,9,11H2,1H3,(H2,20,21,22);5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);3-5H,2H2,1H3,(H,12,13);8H,4-7,11H2,1-3H3;1H2,(H,5,6);1H4;1H/t13-;12-;10-;;8-;;;/m000.0.../s1.

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

tert-butyl (3S)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride has a molecular weight of 1594.71 g/mol, XLogP of 12.29, 16 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-aminopiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3S)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride is sourced from PubChem (CID 157089246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).