5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid

C99H169Br2ClN10O23 — CID 160980294

IUPAC5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid
SMILESCC.COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1C.COC(=O)C1CNCCC1C.COC(=O)c1cnccc1C.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(=O)CCCCBr.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCCCC1=O.Cc1ccncc1C(=O)O.O=C(Cl)CCCCBr
InChIInChI=1S/C17H30BrNO3.C16H28N2O3.C13H23NO4.C12H21NO4.C11H22N2O2.C8H15NO2.C8H9NO2.C7H7NO2.C5H8BrClO.C2H6/c1-13-8-10-19(16(21)22-17(2,3)4)12-14(13)11-15(20)7-5-6-9-18;1-12-8-10-17(15(20)21-16(2,3)4)11-13(12)18-9-6-5-7-14(18)19;1-9-6-7-14(8-10(9)11(15)17-5)12(16)18-13(2,3)4;1-8-5-6-13(7-9(8)10(14)15)11(16)17-12(2,3)4;1-8-5-6-13(7-9(8)12)10(14)15-11(2,3)4;2*1-6-3-4-9-5-7(6)8(10)11-2;1-5-2-3-8-4-6(5)7(9)10;6-4-2-1-3-5(7)8;1-2/h13-14H,5-12H2,1-4H3;12-13H,5-11H2,1-4H3;9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,14,15);8-9H,5-7,12H2,1-4H3;6-7,9H,3-5H2,1-2H3;3-5H,1-2H3;2-4H,1H3,(H,9,10);1-4H2;1-2H3/t13-,14-;12-,13-;;2*8-,9-;;;;;/m00.00...../s1
InChIKeySZKQBVKFQSXRIQ-OSRMRCHASA-N
MW2062.75 g/mol
LogP18.67
Rot. Bonds16

About 5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid

5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid (PubChem CID 160980294) has the molecular formula C99H169Br2ClN10O23 and a molecular weight of 2062.75 g/mol. Its IUPAC name is 5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid
PubChem CID160980294
Molecular FormulaC99H169Br2ClN10O23
Molecular Weight2062.75 g/mol
Exact Mass2059.04
IUPAC Name5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid
SMILESCC.COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1C.COC(=O)C1CNCCC1C.COC(=O)c1cnccc1C.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(=O)CCCCBr.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCCCC1=O.Cc1ccncc1C(=O)O.O=C(Cl)CCCCBr
InChIInChI=1S/C17H30BrNO3.C16H28N2O3.C13H23NO4.C12H21NO4.C11H22N2O2.C8H15NO2.C8H9NO2.C7H7NO2.C5H8BrClO.C2H6/c1-13-8-10-19(16(21)22-17(2,3)4)12-14(13)11-15(20)7-5-6-9-18;1-12-8-10-17(15(20)21-16(2,3)4)11-13(12)18-9-6-5-7-14(18)19;1-9-6-7-14(8-10(9)11(15)17-5)12(16)18-13(2,3)4;1-8-5-6-13(7-9(8)10(14)15)11(16)17-12(2,3)4;1-8-5-6-13(7-9(8)12)10(14)15-11(2,3)4;2*1-6-3-4-9-5-7(6)8(10)11-2;1-5-2-3-8-4-6(5)7(9)10;6-4-2-1-3-5(7)8;1-2/h13-14H,5-12H2,1-4H3;12-13H,5-11H2,1-4H3;9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,14,15);8-9H,5-7,12H2,1-4H3;6-7,9H,3-5H2,1-2H3;3-5H,1-2H3;2-4H,1H3,(H,9,10);1-4H2;1-2H3/t13-,14-;12-,13-;;2*8-,9-;;;;;/m00.00...../s1
InChIKeySZKQBVKFQSXRIQ-OSRMRCHASA-N
XLogP18.67
TPSA419.48 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002062.75
LogP ≤ 518.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid?
The IUPAC name of 5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid (CID 160980294) is 5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid?
The canonical SMILES for 5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid is CC.COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1C.COC(=O)C1CNCCC1C.COC(=O)c1cnccc1C.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(=O)CCCCBr.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCCCC1=O.Cc1ccncc1C(=O)O.O=C(Cl)CCCCBr.
What is the InChIKey of 5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid?
The InChIKey is SZKQBVKFQSXRIQ-OSRMRCHASA-N. The full InChI is InChI=1S/C17H30BrNO3.C16H28N2O3.C13H23NO4.C12H21NO4.C11H22N2O2.C8H15NO2.C8H9NO2.C7H7NO2.C5H8BrClO.C2H6/c1-13-8-10-19(16(21)22-17(2,3)4)12-14(13)11-15(20)7-5-6-9-18;1-12-8-10-17(15(20)21-16(2,3)4)11-13(12)18-9-6-5-7-14(18)19;1-9-6-7-14(8-10(9)11(15)17-5)12(16)18-13(2,3)4;1-8-5-6-13(7-9(8)10(14)15)11(16)17-12(2,3)4;1-8-5-6-13(7-9(8)12)10(14)15-11(2,3)4;2*1-6-3-4-9-5-7(6)8(10)11-2;1-5-2-3-8-4-6(5)7(9)10;6-4-2-1-3-5(7)8;1-2/h13-14H,5-12H2,1-4H3;12-13H,5-11H2,1-4H3;9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,14,15);8-9H,5-7,12H2,1-4H3;6-7,9H,3-5H2,1-2H3;3-5H,1-2H3;2-4H,1H3,(H,9,10);1-4H2;1-2H3/t13-,14-;12-,13-;;2*8-,9-;;;;;/m00.00...../s1.
What are the key properties of 5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid?
5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid has a molecular weight of 2062.75 g/mol, XLogP of 18.67, 16 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromo-2-oxohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;tert-butyl (3R,4S)-4-methyl-3-(2-oxopiperidin-1-yl)piperidine-1-carboxylate;ethane;methyl 4-methylpiperidine-3-carboxylate;(3R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methyl 4-methylpyridine-3-carboxylate;4-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 160980294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).