tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate

C121H195Cl4N9O17 — CID 158853821

About tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate

tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate (PubChem CID 158853821) has the molecular formula C121H195Cl4N9O17 and a molecular weight of 2189.75 g/mol. Its IUPAC name is tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate
• PubChem CID: 158853821
• Molecular Formula: C121H195Cl4N9O17
• Molecular Weight: 2189.75 g/mol
• Exact Mass: 2186.34
• IUPAC Name: tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate
• SMILES: CC(C)(C)CC(=O)c1ccncc1Cl.CC(C)(C)CC(CC(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)CC(O)c1ccncc1Cl.CC(NC(=O)CC(CC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1.CCOC(=O)C=C(CC(C)(C)C)c1ccncc1Cl.CCOC(=O)CC(CC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CC(CC(C)(C)C)C1CCNCC1.Clc1cccnc1
• InChI: InChI=1S/C26H42N2O3.C20H37NO4.C18H33NO4.C15H20ClNO2.C15H29NO2.C11H16ClNO.C11H14ClNO.C5H4ClN/c1-19(20-11-9-8-10-12-20)27-23(29)17-22(18-25(2,3)4)21-13-15-28(16-14-21)24(30)31-26(5,6)7;1-8-24-17(22)13-16(14-19(2,3)4)15-9-11-21(12-10-15)18(23)25-20(5,6)7;1-17(2,3)12-14(11-15(20)21)13-7-9-19(10-8-13)16(22)23-18(4,5)6;1-5-19-14(18)8-11(9-15(2,3)4)12-6-7-17-10-13(12)16;1-5-18-14(17)10-13(11-15(2,3)4)12-6-8-16-9-7-12;2*1-11(2,3)6-10(14)8-4-5-13-7-9(8)12;6-5-2-1-3-7-4-5/h8-12,19,21-22H,13-18H2,1-7H3,(H,27,29);15-16H,8-14H2,1-7H3;13-14H,7-12H2,1-6H3,(H,20,21);6-8,10H,5,9H2,1-4H3;12-13,16H,5-11H2,1-4H3;4-5,7,10,14H,6H2,1-3H3;4-5,7H,6H2,1-3H3;1-4H
• InChIKey: IZUCNFLCPIYRQK-UHFFFAOYSA-N
• XLogP: 30.16
• TPSA: 334.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.75
LogP ≤ 5	30.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate?

The IUPAC name of tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate (CID 158853821) is tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate.

What is the SMILES notation for tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate?

The canonical SMILES for tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate is CC(C)(C)CC(=O)c1ccncc1Cl.CC(C)(C)CC(CC(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)CC(O)c1ccncc1Cl.CC(NC(=O)CC(CC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1.CCOC(=O)C=C(CC(C)(C)C)c1ccncc1Cl.CCOC(=O)CC(CC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CC(CC(C)(C)C)C1CCNCC1.Clc1cccnc1.

What is the InChIKey of tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate?

The InChIKey is IZUCNFLCPIYRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O3.C20H37NO4.C18H33NO4.C15H20ClNO2.C15H29NO2.C11H16ClNO.C11H14ClNO.C5H4ClN/c1-19(20-11-9-8-10-12-20)27-23(29)17-22(18-25(2,3)4)21-13-15-28(16-14-21)24(30)31-26(5,6)7;1-8-24-17(22)13-16(14-19(2,3)4)15-9-11-21(12-10-15)18(23)25-20(5,6)7;1-17(2,3)12-14(11-15(20)21)13-7-9-19(10-8-13)16(22)23-18(4,5)6;1-5-19-14(18)8-11(9-15(2,3)4)12-6-7-17-10-13(12)16;1-5-18-14(17)10-13(11-15(2,3)4)12-6-8-16-9-7-12;2*1-11(2,3)6-10(14)8-4-5-13-7-9(8)12;6-5-2-1-3-7-4-5/h8-12,19,21-22H,13-18H2,1-7H3,(H,27,29);15-16H,8-14H2,1-7H3;13-14H,7-12H2,1-6H3,(H,20,21);6-8,10H,5,9H2,1-4H3;12-13,16H,5-11H2,1-4H3;4-5,7,10,14H,6H2,1-3H3;4-5,7H,6H2,1-3H3;1-4H.

What are the key properties of tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate?

tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate has a molecular weight of 2189.75 g/mol, XLogP of 30.16, 28 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5,5-dimethyl-1-oxo-1-(1-phenylethylamino)hexan-3-yl]piperidine-1-carboxylate;tert-butyl 4-(1-ethoxy-5,5-dimethyl-1-oxohexan-3-yl)piperidine-1-carboxylate;3-chloropyridine;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-ol;1-(3-chloro-4-pyridinyl)-3,3-dimethylbutan-1-one;5,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]hexanoic acid;ethyl 3-(3-chloro-4-pyridinyl)-5,5-dimethylhex-2-enoate;ethyl 5,5-dimethyl-3-piperidin-4-ylhexanoate is sourced from PubChem (CID 158853821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).