benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane

C87H109ClN18O15 — CID 158577932

About benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane

benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane (PubChem CID 158577932) has the molecular formula C87H109ClN18O15 and a molecular weight of 1682.39 g/mol. Its IUPAC name is benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane.

Molecular Properties

• Compound Name: benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
• PubChem CID: 158577932
• Molecular Formula: C87H109ClN18O15
• Molecular Weight: 1682.39 g/mol
• Exact Mass: 1680.80
• IUPAC Name: benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
• SMILES: C.CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)CC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)OCc2ccccc2)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)NC1.C[C@H]1CC[C@@H](N)CN1C(=O)OCc1ccccc1.N#CCC(=O)O
• InChI: InChI=1S/C24H28N4O4.C19H23N5O3.C16H22N4O2.C14H20N2O2.C10H9ClN2O2.C3H3NO2.CH4/c1-3-31-23(29)20-13-26-22-19(11-12-25-22)21(20)27-18-10-9-16(2)28(14-18)24(30)32-15-17-7-5-4-6-8-17;1-3-27-19(26)15-10-22-18-14(7-9-21-18)17(15)23-13-5-4-12(2)24(11-13)16(25)6-8-20;1-3-22-16(21)13-9-19-15-12(6-7-17-15)14(13)20-11-5-4-10(2)18-8-11;1-11-7-8-13(15)9-16(11)14(17)18-10-12-5-3-2-4-6-12;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;4-2-1-3(5)6;/h4-8,11-13,16,18H,3,9-10,14-15H2,1-2H3,(H2,25,26,27);7,9-10,12-13H,3-6,11H2,1-2H3,(H2,21,22,23);6-7,9-11,18H,3-5,8H2,1-2H3,(H2,17,19,20);2-6,11,13H,7-10,15H2,1H3;3-5H,2H2,1H3,(H,12,13);1H2,(H,5,6);1H4/t16-,18+;12-,13+;10-,11+;11-,13+;;;/m0000.../s1
• InChIKey: HSWVLGBHFJIZRK-QZKHJYMSSA-N
• XLogP: 14.23
• TPSA: 458.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1682.39
LogP ≤ 5	14.23
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 benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?

The IUPAC name of benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane (CID 158577932) is benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane.

What is the SMILES notation for benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?

The canonical SMILES for benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane is C.CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)CC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)OCc2ccccc2)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)NC1.C[C@H]1CC[C@@H](N)CN1C(=O)OCc1ccccc1.N#CCC(=O)O.

What is the InChIKey of benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?

The InChIKey is HSWVLGBHFJIZRK-QZKHJYMSSA-N. The full InChI is InChI=1S/C24H28N4O4.C19H23N5O3.C16H22N4O2.C14H20N2O2.C10H9ClN2O2.C3H3NO2.CH4/c1-3-31-23(29)20-13-26-22-19(11-12-25-22)21(20)27-18-10-9-16(2)28(14-18)24(30)32-15-17-7-5-4-6-8-17;1-3-27-19(26)15-10-22-18-14(7-9-21-18)17(15)23-13-5-4-12(2)24(11-13)16(25)6-8-20;1-3-22-16(21)13-9-19-15-12(6-7-17-15)14(13)20-11-5-4-10(2)18-8-11;1-11-7-8-13(15)9-16(11)14(17)18-10-12-5-3-2-4-6-12;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;4-2-1-3(5)6;/h4-8,11-13,16,18H,3,9-10,14-15H2,1-2H3,(H2,25,26,27);7,9-10,12-13H,3-6,11H2,1-2H3,(H2,21,22,23);6-7,9-11,18H,3-5,8H2,1-2H3,(H2,17,19,20);2-6,11,13H,7-10,15H2,1H3;3-5H,2H2,1H3,(H,12,13);1H2,(H,5,6);1H4/t16-,18+;12-,13+;10-,11+;11-,13+;;;/m0000.../s1.

What are the key properties of benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?

benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane has a molecular weight of 1682.39 g/mol, XLogP of 14.23, 20 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane is sourced from PubChem (CID 158577932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).