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;3,3-dimethylbutanal;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;methane;1-phenylethanamine

C115H200Cl4N8O15 — CID 162044736

About 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;3,3-dimethylbutanal;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;methane;1-phenylethanamine

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;3,3-dimethylbutanal;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;methane;1-phenylethanamine (PubChem CID 162044736) has the molecular formula C115H200Cl4N8O15 and a molecular weight of 2076.72 g/mol. Its IUPAC name is 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;3,3-dimethylbutanal;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;methane;1-phenylethanamine.

Molecular Properties

• Compound Name: 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;3,3-dimethylbutanal;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;methane;1-phenylethanamine
• PubChem CID: 162044736
• Molecular Formula: C115H200Cl4N8O15
• Molecular Weight: 2076.72 g/mol
• Exact Mass: 2073.39
• IUPAC Name: 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;3,3-dimethylbutanal;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;methane;1-phenylethanamine
• SMILES: C.C.C.C.C.C.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(C)(C)CC=O.CC(N)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/C20H37NO4.C18H33NO4.C15H20ClNO2.C15H29NO2.C11H16ClNO.C11H14ClNO.C8H11N.C6H12O.C5H4ClN.6CH4/c1-8-24-17(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;1-7(9)8-5-3-2-4-6-8;1-6(2,3)4-5-7;6-5-2-1-3-7-4-5;;;;;;/h15-16H,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;2-7H,9H2,1H3;5H,4H2,1-3H3;1-4H;6*1H4
• InChIKey: YXSXARXVUKTAIF-UHFFFAOYSA-N
• XLogP: 31.35
• TPSA: 319.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2076.72
LogP ≤ 5	31.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;3,3-dimethylbutanal;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;methane;1-phenylethanamine?

The IUPAC name of 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;3,3-dimethylbutanal;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;methane;1-phenylethanamine (CID 162044736) is 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;3,3-dimethylbutanal;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;methane;1-phenylethanamine.

What is the SMILES notation for 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;3,3-dimethylbutanal;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;methane;1-phenylethanamine?

The canonical SMILES for 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;3,3-dimethylbutanal;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;methane;1-phenylethanamine is C.C.C.C.C.C.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(C)(C)CC=O.CC(N)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-(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;3,3-dimethylbutanal;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;methane;1-phenylethanamine?

The InChIKey is YXSXARXVUKTAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO4.C18H33NO4.C15H20ClNO2.C15H29NO2.C11H16ClNO.C11H14ClNO.C8H11N.C6H12O.C5H4ClN.6CH4/c1-8-24-17(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;1-7(9)8-5-3-2-4-6-8;1-6(2,3)4-5-7;6-5-2-1-3-7-4-5;;;;;;/h15-16H,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;2-7H,9H2,1H3;5H,4H2,1-3H3;1-4H;6*1H4.

What are the key properties of 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;3,3-dimethylbutanal;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;methane;1-phenylethanamine?

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;3,3-dimethylbutanal;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;methane;1-phenylethanamine has a molecular weight of 2076.72 g/mol, XLogP of 31.35, 24 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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;3,3-dimethylbutanal;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;methane;1-phenylethanamine is sourced from PubChem (CID 162044736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).