tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate

C71H109FN12O18 — CID 157212207

About tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate

tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate (PubChem CID 157212207) has the molecular formula C71H109FN12O18 and a molecular weight of 1437.72 g/mol. Its IUPAC name is tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate
• PubChem CID: 157212207
• Molecular Formula: C71H109FN12O18
• Molecular Weight: 1437.72 g/mol
• Exact Mass: 1436.80
• IUPAC Name: tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.CCCOCC(=O)OC(C)(C)C.COC(=O)c1ccc(F)nc1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.COC(=O)c1ccc(N2CCN(CCOCC(=O)OC(C)(C)C)CC2)nc1.COC(=O)c1ccc(N2CCNCC2)nc1
• InChI: InChI=1S/C19H29N3O5.C16H23N3O4.C11H15N3O2.C9H18N2O2.C9H18O3.C7H6FNO2/c1-19(2,3)27-17(23)14-26-12-11-21-7-9-22(10-8-21)16-6-5-15(13-20-16)18(24)25-4;1-16(2,3)23-15(21)19-9-7-18(8-10-19)13-6-5-12(11-17-13)14(20)22-4;1-16-11(15)9-2-3-10(13-8-9)14-6-4-12-5-7-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-6-11-7-8(10)12-9(2,3)4;1-11-7(10)5-2-3-6(8)9-4-5/h5-6,13H,7-12,14H2,1-4H3;5-6,11H,7-10H2,1-4H3;2-3,8,12H,4-7H2,1H3;10H,4-7H2,1-3H3;5-7H2,1-4H3;2-4H,1H3
• InChIKey: ASAAXJGLGDYIPU-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 323.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.72
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate?

The IUPAC name of tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate (CID 157212207) is tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate.

What is the SMILES notation for tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate?

The canonical SMILES for tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate is CC(C)(C)OC(=O)N1CCNCC1.CCCOCC(=O)OC(C)(C)C.COC(=O)c1ccc(F)nc1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.COC(=O)c1ccc(N2CCN(CCOCC(=O)OC(C)(C)C)CC2)nc1.COC(=O)c1ccc(N2CCNCC2)nc1.

What is the InChIKey of tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate?

The InChIKey is ASAAXJGLGDYIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5.C16H23N3O4.C11H15N3O2.C9H18N2O2.C9H18O3.C7H6FNO2/c1-19(2,3)27-17(23)14-26-12-11-21-7-9-22(10-8-21)16-6-5-15(13-20-16)18(24)25-4;1-16(2,3)23-15(21)19-9-7-18(8-10-19)13-6-5-12(11-17-13)14(20)22-4;1-16-11(15)9-2-3-10(13-8-9)14-6-4-12-5-7-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-6-11-7-8(10)12-9(2,3)4;1-11-7(10)5-2-3-6(8)9-4-5/h5-6,13H,7-12,14H2,1-4H3;5-6,11H,7-10H2,1-4H3;2-3,8,12H,4-7H2,1H3;10H,4-7H2,1-3H3;5-7H2,1-4H3;2-4H,1H3.

What are the key properties of tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate?

tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate has a molecular weight of 1437.72 g/mol, XLogP of 7.14, 16 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 157212207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).