benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride

C108H145Cl2F2N15O31 — CID 161477011

IUPACbenzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)c1c(OC)ccnc1Cl.COC(=O)c1c(OC)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1.COC(=O)c1c(OC)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cccc(F)c2-n2nccn2)C1.COC(=O)c1c(OC)ccnc1O[C@@H]1CC[C@@H](C)NC1.C[C@@H]1CC[C@@H](O)CN1C(=O)OC(C)(C)C.C[C@@H]1CC[C@@H](O)CN1C(=O)OCc1ccccc1.Cl.O=C(O)c1cccc(F)c1-n1nccn1
InChIInChI=1S/C23H24FN5O5.C19H28N2O6.C14H20N2O4.C14H19NO3.C11H21NO3.C10H18O5.C9H6FN3O2.C8H8ClNO3.ClH/c1-14-7-8-15(34-21-19(23(31)33-3)18(32-2)9-10-25-21)13-28(14)22(30)16-5-4-6-17(24)20(16)29-26-11-12-27-29;1-12-7-8-13(11-21(12)18(23)27-19(2,3)4)26-16-15(17(22)25-6)14(24-5)9-10-20-16;1-9-4-5-10(8-16-9)20-13-12(14(17)19-3)11(18-2)6-7-15-13;1-11-7-8-13(16)9-15(11)14(17)18-10-12-5-3-2-4-6-12;1-8-5-6-9(13)7-12(8)10(14)15-11(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-7-3-1-2-6(9(14)15)8(7)13-11-4-5-12-13;1-12-5-3-4-10-7(9)6(5)8(11)13-2;/h4-6,9-12,14-15H,7-8,13H2,1-3H3;9-10,12-13H,7-8,11H2,1-6H3;6-7,9-10,16H,4-5,8H2,1-3H3;2-6,11,13,16H,7-10H2,1H3;8-9,13H,5-7H2,1-4H3;1-6H3;1-5H,(H,14,15);3-4H,1-2H3;1H/t14-,15-;12-,13-;9-,10-;11-,13-;8-,9-;;;;/m11111..../s1
InChIKeyPBYHVMPQEUZUIM-YAOWEJAHSA-N
MW2258.32 g/mol
LogP16.97
Rot. Bonds20

About benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride

benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride (PubChem CID 161477011) has the molecular formula C108H145Cl2F2N15O31 and a molecular weight of 2258.32 g/mol. Its IUPAC name is benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride
PubChem CID161477011
Molecular FormulaC108H145Cl2F2N15O31
Molecular Weight2258.32 g/mol
Exact Mass2255.96
IUPAC Namebenzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)c1c(OC)ccnc1Cl.COC(=O)c1c(OC)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1.COC(=O)c1c(OC)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cccc(F)c2-n2nccn2)C1.COC(=O)c1c(OC)ccnc1O[C@@H]1CC[C@@H](C)NC1.C[C@@H]1CC[C@@H](O)CN1C(=O)OC(C)(C)C.C[C@@H]1CC[C@@H](O)CN1C(=O)OCc1ccccc1.Cl.O=C(O)c1cccc(F)c1-n1nccn1
InChIInChI=1S/C23H24FN5O5.C19H28N2O6.C14H20N2O4.C14H19NO3.C11H21NO3.C10H18O5.C9H6FN3O2.C8H8ClNO3.ClH/c1-14-7-8-15(34-21-19(23(31)33-3)18(32-2)9-10-25-21)13-28(14)22(30)16-5-4-6-17(24)20(16)29-26-11-12-27-29;1-12-7-8-13(11-21(12)18(23)27-19(2,3)4)26-16-15(17(22)25-6)14(24-5)9-10-20-16;1-9-4-5-10(8-16-9)20-13-12(14(17)19-3)11(18-2)6-7-15-13;1-11-7-8-13(16)9-15(11)14(17)18-10-12-5-3-2-4-6-12;1-8-5-6-9(13)7-12(8)10(14)15-11(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-7-3-1-2-6(9(14)15)8(7)13-11-4-5-12-13;1-12-5-3-4-10-7(9)6(5)8(11)13-2;/h4-6,9-12,14-15H,7-8,13H2,1-3H3;9-10,12-13H,7-8,11H2,1-6H3;6-7,9-10,16H,4-5,8H2,1-3H3;2-6,11,13,16H,7-10H2,1H3;8-9,13H,5-7H2,1-4H3;1-6H3;1-5H,(H,14,15);3-4H,1-2H3;1H/t14-,15-;12-,13-;9-,10-;11-,13-;8-,9-;;;;/m11111..../s1
InChIKeyPBYHVMPQEUZUIM-YAOWEJAHSA-N
XLogP16.97
TPSA543.34 Ų
H-Bond Donors4
H-Bond Acceptors41
Rotatable Bonds20
Heavy Atoms158
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002258.32
LogP ≤ 516.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride?
The IUPAC name of benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride (CID 161477011) is benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride?
The canonical SMILES for benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)c1c(OC)ccnc1Cl.COC(=O)c1c(OC)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1.COC(=O)c1c(OC)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cccc(F)c2-n2nccn2)C1.COC(=O)c1c(OC)ccnc1O[C@@H]1CC[C@@H](C)NC1.C[C@@H]1CC[C@@H](O)CN1C(=O)OC(C)(C)C.C[C@@H]1CC[C@@H](O)CN1C(=O)OCc1ccccc1.Cl.O=C(O)c1cccc(F)c1-n1nccn1.
What is the InChIKey of benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride?
The InChIKey is PBYHVMPQEUZUIM-YAOWEJAHSA-N. The full InChI is InChI=1S/C23H24FN5O5.C19H28N2O6.C14H20N2O4.C14H19NO3.C11H21NO3.C10H18O5.C9H6FN3O2.C8H8ClNO3.ClH/c1-14-7-8-15(34-21-19(23(31)33-3)18(32-2)9-10-25-21)13-28(14)22(30)16-5-4-6-17(24)20(16)29-26-11-12-27-29;1-12-7-8-13(11-21(12)18(23)27-19(2,3)4)26-16-15(17(22)25-6)14(24-5)9-10-20-16;1-9-4-5-10(8-16-9)20-13-12(14(17)19-3)11(18-2)6-7-15-13;1-11-7-8-13(16)9-15(11)14(17)18-10-12-5-3-2-4-6-12;1-8-5-6-9(13)7-12(8)10(14)15-11(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-7-3-1-2-6(9(14)15)8(7)13-11-4-5-12-13;1-12-5-3-4-10-7(9)6(5)8(11)13-2;/h4-6,9-12,14-15H,7-8,13H2,1-3H3;9-10,12-13H,7-8,11H2,1-6H3;6-7,9-10,16H,4-5,8H2,1-3H3;2-6,11,13,16H,7-10H2,1H3;8-9,13H,5-7H2,1-4H3;1-6H3;1-5H,(H,14,15);3-4H,1-2H3;1H/t14-,15-;12-,13-;9-,10-;11-,13-;8-,9-;;;;/m11111..../s1.
What are the key properties of benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride?
benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride has a molecular weight of 2258.32 g/mol, XLogP of 16.97, 20 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-fluoro-2-(triazol-2-yl)benzoic acid;methyl 2-chloro-4-methoxypyridine-3-carboxylate;methyl 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 161477011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).