1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride

C93H140ClN21O21S2 — CID 162134687

About 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride

1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 162134687) has the molecular formula C93H140ClN21O21S2 and a molecular weight of 1987.86 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride
• PubChem CID: 162134687
• Molecular Formula: C93H140ClN21O21S2
• Molecular Weight: 1987.86 g/mol
• Exact Mass: 1985.97
• IUPAC Name: 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride
• SMILES: CCOC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.CCOC(=O)C1CCCN(N)C1.CCOC(=O)C1CCCN(Nc2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.CCOC(=O)C1CCCN(ON)C1.CCOC(=O)C1CCCNC1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)O)C1.Cl
• InChI: InChI=1S/C22H27N5O4S.C21H25N5O4S.C13H17N5O2.C13H23NO4.C8H16N2O3.C8H16N2O2.C8H15NO2.ClH/c1-4-31-22(28)17-6-5-12-26(14-17)25(3)20-19-11-13-27(21(19)24-15-23-20)32(29,30)18-9-7-16(2)8-10-18;1-3-30-21(27)16-5-4-11-25(13-16)24-19-18-10-12-26(20(18)23-14-22-19)31(28,29)17-8-6-15(2)7-9-17;1-17(18-6-2-3-9(7-18)13(19)20)12-10-4-5-14-11(10)15-8-16-12;1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4;1-2-12-8(11)7-4-3-5-10(6-7)13-9;1-2-12-8(11)7-4-3-5-10(9)6-7;1-2-11-8(10)7-4-3-5-9-6-7;/h7-11,13,15,17H,4-6,12,14H2,1-3H3;6-10,12,14,16H,3-5,11,13H2,1-2H3,(H,22,23,24);4-5,8-9H,2-3,6-7H2,1H3,(H,19,20)(H,14,15,16);10H,5-9H2,1-4H3;7H,2-6,9H2,1H3;7H,2-6,9H2,1H3;7,9H,2-6H2,1H3;1H
• InChIKey: PXQOZHNBXXEZLK-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 503.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 24
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1987.86
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride (CID 162134687) is 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride is CCOC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.CCOC(=O)C1CCCN(N)C1.CCOC(=O)C1CCCN(Nc2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.CCOC(=O)C1CCCN(ON)C1.CCOC(=O)C1CCCNC1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)O)C1.Cl.

What is the InChIKey of 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride?

The InChIKey is PXQOZHNBXXEZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S.C21H25N5O4S.C13H17N5O2.C13H23NO4.C8H16N2O3.C8H16N2O2.C8H15NO2.ClH/c1-4-31-22(28)17-6-5-12-26(14-17)25(3)20-19-11-13-27(21(19)24-15-23-20)32(29,30)18-9-7-16(2)8-10-18;1-3-30-21(27)16-5-4-11-25(13-16)24-19-18-10-12-26(20(18)23-14-22-19)31(28,29)17-8-6-15(2)7-9-17;1-17(18-6-2-3-9(7-18)13(19)20)12-10-4-5-14-11(10)15-8-16-12;1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4;1-2-12-8(11)7-4-3-5-10(6-7)13-9;1-2-12-8(11)7-4-3-5-10(9)6-7;1-2-11-8(10)7-4-3-5-9-6-7;/h7-11,13,15,17H,4-6,12,14H2,1-3H3;6-10,12,14,16H,3-5,11,13H2,1-2H3,(H,22,23,24);4-5,8-9H,2-3,6-7H2,1H3,(H,19,20)(H,14,15,16);10H,5-9H2,1-4H3;7H,2-6,9H2,1H3;7H,2-6,9H2,1H3;7,9H,2-6H2,1H3;1H.

What are the key properties of 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride?

1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 1987.86 g/mol, XLogP of 9.66, 24 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate;ethyl 1-aminooxypiperidine-3-carboxylate;ethyl 1-aminopiperidine-3-carboxylate;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 162134687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).