(3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane

C105H134ClN23O14 — CID 157221106

About (3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane

(3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane (PubChem CID 157221106) has the molecular formula C105H134ClN23O14 and a molecular weight of 1977.83 g/mol. Its IUPAC name is (3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane.

Molecular Properties

• Compound Name: (3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane
• PubChem CID: 157221106
• Molecular Formula: C105H134ClN23O14
• Molecular Weight: 1977.83 g/mol
• Exact Mass: 1976.02
• IUPAC Name: (3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane
• SMILES: C.CC(C)(C)OC(=O)c1cnc2[nH]ccc2c1Cl.CC(C)(C)OC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.CC(C)(C)OC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(Cc2ccccc2)C1.CC(C)(C)OC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.N#CCC(=O)N1CCC[C@@H](Nc2c(C(=O)O)cnc3[nH]ccc23)C1.N#CCC(=O)O.N[C@@H]1CCCN(Cc2ccccc2)C1
• InChI: InChI=1S/C24H30N4O2.C20H25N5O3.C17H24N4O2.C16H17N5O3.C12H13ClN2O2.C12H18N2.C3H3NO2.CH4/c1-24(2,3)30-23(29)20-14-26-22-19(11-12-25-22)21(20)27-18-10-7-13-28(16-18)15-17-8-5-4-6-9-17;1-20(2,3)28-19(27)15-11-23-18-14(7-9-22-18)17(15)24-13-5-4-10-25(12-13)16(26)6-8-21;1-17(2,3)23-16(22)13-10-20-15-12(6-8-19-15)14(13)21-11-5-4-7-18-9-11;17-5-3-13(22)21-7-1-2-10(9-21)20-14-11-4-6-18-15(11)19-8-12(14)16(23)24;1-12(2,3)17-11(16)8-6-15-10-7(9(8)13)4-5-14-10;13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;4-2-1-3(5)6;/h4-6,8-9,11-12,14,18H,7,10,13,15-16H2,1-3H3,(H2,25,26,27);7,9,11,13H,4-6,10,12H2,1-3H3,(H2,22,23,24);6,8,10-11,18H,4-5,7,9H2,1-3H3,(H2,19,20,21);4,6,8,10H,1-3,7,9H2,(H,23,24)(H2,18,19,20);4-6H,1-3H3,(H,14,15);1-3,5-6,12H,4,7-10,13H2;1H2,(H,5,6);1H4/t18-;13-;11-;10-;;12-;;/m1111.1../s1
• InChIKey: ASZQANIDSXXGBZ-QKQKHUMCSA-N
• XLogP: 17.09
• TPSA: 527.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1977.83
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane?

The IUPAC name of (3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane (CID 157221106) is (3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane.

What is the SMILES notation for (3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane?

The canonical SMILES for (3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane is C.CC(C)(C)OC(=O)c1cnc2[nH]ccc2c1Cl.CC(C)(C)OC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.CC(C)(C)OC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(Cc2ccccc2)C1.CC(C)(C)OC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.N#CCC(=O)N1CCC[C@@H](Nc2c(C(=O)O)cnc3[nH]ccc23)C1.N#CCC(=O)O.N[C@@H]1CCCN(Cc2ccccc2)C1.

What is the InChIKey of (3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane?

The InChIKey is ASZQANIDSXXGBZ-QKQKHUMCSA-N. The full InChI is InChI=1S/C24H30N4O2.C20H25N5O3.C17H24N4O2.C16H17N5O3.C12H13ClN2O2.C12H18N2.C3H3NO2.CH4/c1-24(2,3)30-23(29)20-14-26-22-19(11-12-25-22)21(20)27-18-10-7-13-28(16-18)15-17-8-5-4-6-9-17;1-20(2,3)28-19(27)15-11-23-18-14(7-9-22-18)17(15)24-13-5-4-10-25(12-13)16(26)6-8-21;1-17(2,3)23-16(22)13-10-20-15-12(6-8-19-15)14(13)21-11-5-4-7-18-9-11;17-5-3-13(22)21-7-1-2-10(9-21)20-14-11-4-6-18-15(11)19-8-12(14)16(23)24;1-12(2,3)17-11(16)8-6-15-10-7(9(8)13)4-5-14-10;13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;4-2-1-3(5)6;/h4-6,8-9,11-12,14,18H,7,10,13,15-16H2,1-3H3,(H2,25,26,27);7,9,11,13H,4-6,10,12H2,1-3H3,(H2,22,23,24);6,8,10-11,18H,4-5,7,9H2,1-3H3,(H2,19,20,21);4,6,8,10H,1-3,7,9H2,(H,23,24)(H2,18,19,20);4-6H,1-3H3,(H,14,15);1-3,5-6,12H,4,7-10,13H2;1H2,(H,5,6);1H4/t18-;13-;11-;10-;;12-;;/m1111.1../s1.

What are the key properties of (3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane?

(3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane has a molecular weight of 1977.83 g/mol, XLogP of 17.09, 20 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane is sourced from PubChem (CID 157221106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).