1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

C88H139Cl4N9O18 — CID 162070737

About 1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 162070737) has the molecular formula C88H139Cl4N9O18 and a molecular weight of 1752.94 g/mol. Its IUPAC name is 1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 162070737
• Molecular Formula: C88H139Cl4N9O18
• Molecular Weight: 1752.94 g/mol
• Exact Mass: 1749.90
• IUPAC Name: 1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1C(=O)N1CCC(CC(=O)O)CC1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1C(=O)O.CCOC(=O)CC1CCN(C(=O)[C@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)CC1.CCOC(=O)CC1CCNCC1.N[C@H]1CCCC[C@@H]1C(=O)N1CCC(CC(=O)Cc2cc(Cl)cc(Cl)c2)CC1.Nc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C21H28Cl2N2O2.C21H36N2O5.C19H32N2O5.C12H21NO4.C9H17NO2.C6H5Cl2N/c22-16-9-15(10-17(23)13-16)12-18(26)11-14-5-7-25(8-6-14)21(27)19-3-1-2-4-20(19)24;1-5-27-18(24)14-15-10-12-23(13-11-15)19(25)16-8-6-7-9-17(16)22-20(26)28-21(2,3)4;1-19(2,3)26-18(25)20-15-7-5-4-6-14(15)17(24)21-10-8-13(9-11-21)12-16(22)23;1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15;1-2-12-9(11)7-8-3-5-10-6-4-8;7-4-1-5(8)3-6(9)2-4/h9-10,13-14,19-20H,1-8,11-12,24H2;15-17H,5-14H2,1-4H3,(H,22,26);13-15H,4-12H2,1-3H3,(H,20,25)(H,22,23);8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);8,10H,2-7H2,1H3;1-3H,9H2/t19-,20-;16-,17-;14-,15-;8-,9-;;/m0000../s1
• InChIKey: ZBAUDVJEOSZSDK-LULXFIIESA-N
• XLogP: 15.97
• TPSA: 384.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1752.94
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 162070737) is 1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1C(=O)N1CCC(CC(=O)O)CC1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1C(=O)O.CCOC(=O)CC1CCN(C(=O)[C@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)CC1.CCOC(=O)CC1CCNCC1.N[C@H]1CCCC[C@@H]1C(=O)N1CCC(CC(=O)Cc2cc(Cl)cc(Cl)c2)CC1.Nc1cc(Cl)cc(Cl)c1.

What is the InChIKey of 1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?

The InChIKey is ZBAUDVJEOSZSDK-LULXFIIESA-N. The full InChI is InChI=1S/C21H28Cl2N2O2.C21H36N2O5.C19H32N2O5.C12H21NO4.C9H17NO2.C6H5Cl2N/c22-16-9-15(10-17(23)13-16)12-18(26)11-14-5-7-25(8-6-14)21(27)19-3-1-2-4-20(19)24;1-5-27-18(24)14-15-10-12-23(13-11-15)19(25)16-8-6-7-9-17(16)22-20(26)28-21(2,3)4;1-19(2,3)26-18(25)20-15-7-5-4-6-14(15)17(24)21-10-8-13(9-11-21)12-16(22)23;1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15;1-2-12-9(11)7-8-3-5-10-6-4-8;7-4-1-5(8)3-6(9)2-4/h9-10,13-14,19-20H,1-8,11-12,24H2;15-17H,5-14H2,1-4H3,(H,22,26);13-15H,4-12H2,1-3H3,(H,20,25)(H,22,23);8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);8,10H,2-7H2,1H3;1-3H,9H2/t19-,20-;16-,17-;14-,15-;8-,9-;;/m0000../s1.

What are the key properties of 1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?

1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 1752.94 g/mol, XLogP of 15.97, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162070737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).