tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate

C91H126N20O13 — CID 159644159

About tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate

tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate (PubChem CID 159644159) has the molecular formula C91H126N20O13 and a molecular weight of 1708.14 g/mol. Its IUPAC name is tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate
• PubChem CID: 159644159
• Molecular Formula: C91H126N20O13
• Molecular Weight: 1708.14 g/mol
• Exact Mass: 1706.98
• IUPAC Name: tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(=O)C1.COC(=O)c1ccncc1Cc1cn(C2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)nc1C.COC(=O)c1ccncc1Cc1cn(C2CCN(C3CN(C)C3)CC2)nc1C.COC(=O)c1ccncc1Cc1cn(C2CCN(C3CNC3)CC2)nc1C.COC(=O)c1ccncc1Cc1cn(C2CCNCC2)nc1C
• InChI: InChI=1S/C25H35N5O4.C21H29N5O2.C20H27N5O2.C17H22N4O2.C8H13NO3/c1-17-19(12-18-13-26-9-6-22(18)23(31)33-5)14-30(27-17)20-7-10-28(11-8-20)21-15-29(16-21)24(32)34-25(2,3)4;1-15-17(10-16-11-22-7-4-20(16)21(27)28-3)12-26(23-15)18-5-8-25(9-6-18)19-13-24(2)14-19;1-14-16(9-15-10-21-6-3-19(15)20(26)27-2)13-25(23-14)17-4-7-24(8-5-17)18-11-22-12-18;1-12-14(11-21(20-12)15-3-6-18-7-4-15)9-13-10-19-8-5-16(13)17(22)23-2;1-8(2,3)12-7(11)9-4-6(10)5-9/h6,9,13-14,20-21H,7-8,10-12,15-16H2,1-5H3;4,7,11-12,18-19H,5-6,8-10,13-14H2,1-3H3;3,6,10,13,17-18,22H,4-5,7-9,11-12H2,1-2H3;5,8,10-11,15,18H,3-4,6-7,9H2,1-2H3;4-5H2,1-3H3
• InChIKey: MQSXTFUFJDLBMA-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 341.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.14
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate?

The IUPAC name of tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate (CID 159644159) is tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate.

What is the SMILES notation for tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate?

The canonical SMILES for tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate is CC(C)(C)OC(=O)N1CC(=O)C1.COC(=O)c1ccncc1Cc1cn(C2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)nc1C.COC(=O)c1ccncc1Cc1cn(C2CCN(C3CN(C)C3)CC2)nc1C.COC(=O)c1ccncc1Cc1cn(C2CCN(C3CNC3)CC2)nc1C.COC(=O)c1ccncc1Cc1cn(C2CCNCC2)nc1C.

What is the InChIKey of tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate?

The InChIKey is MQSXTFUFJDLBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4.C21H29N5O2.C20H27N5O2.C17H22N4O2.C8H13NO3/c1-17-19(12-18-13-26-9-6-22(18)23(31)33-5)14-30(27-17)20-7-10-28(11-8-20)21-15-29(16-21)24(32)34-25(2,3)4;1-15-17(10-16-11-22-7-4-20(16)21(27)28-3)12-26(23-15)18-5-8-25(9-6-18)19-13-24(2)14-19;1-14-16(9-15-10-21-6-3-19(15)20(26)27-2)13-25(23-14)17-4-7-24(8-5-17)18-11-22-12-18;1-12-14(11-21(20-12)15-3-6-18-7-4-15)9-13-10-19-8-5-16(13)17(22)23-2;1-8(2,3)12-7(11)9-4-6(10)5-9/h6,9,13-14,20-21H,7-8,10-12,15-16H2,1-5H3;4,7,11-12,18-19H,5-6,8-10,13-14H2,1-3H3;3,6,10,13,17-18,22H,4-5,7-9,11-12H2,1-2H3;5,8,10-11,15,18H,3-4,6-7,9H2,1-2H3;4-5H2,1-3H3.

What are the key properties of tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate?

tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate has a molecular weight of 1708.14 g/mol, XLogP of 9.40, 19 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-oxoazetidine-1-carboxylate;methyl 3-[[1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-(1-methylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[[3-methyl-1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 159644159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).