5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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

C81H137Br2ClN8O19 — CID 158246708

IUPAC5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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
SMILESCOC(=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]1CCCCCCBr.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N.Cc1ccncc1C(=O)O.O=C(Cl)CCCCBr
InChIInChI=1S/C17H32BrNO2.C13H23NO4.C12H21NO4.C11H22N2O2.C8H15NO2.C8H9NO2.C7H7NO2.C5H8BrClO/c1-14-10-12-19(16(20)21-17(2,3)4)13-15(14)9-7-5-6-8-11-18;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/h14-15H,5-13H2,1-4H3;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/t14-,15-;;2*8-,9-;;;;/m0.00..../s1
InChIKeyGGEZBHGADMRIEY-KJLZFBATSA-N
MW1722.28 g/mol
LogP15.82
Rot. Bonds15

About 5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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 158246708) has the molecular formula C81H137Br2ClN8O19 and a molecular weight of 1722.28 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-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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 CID158246708
Molecular FormulaC81H137Br2ClN8O19
Molecular Weight1722.28 g/mol
Exact Mass1718.81
IUPAC Name5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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
SMILESCOC(=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]1CCCCCCBr.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N.Cc1ccncc1C(=O)O.O=C(Cl)CCCCBr
InChIInChI=1S/C17H32BrNO2.C13H23NO4.C12H21NO4.C11H22N2O2.C8H15NO2.C8H9NO2.C7H7NO2.C5H8BrClO/c1-14-10-12-19(16(20)21-17(2,3)4)13-15(14)9-7-5-6-8-11-18;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/h14-15H,5-13H2,1-4H3;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/t14-,15-;;2*8-,9-;;;;/m0.00..../s1
InChIKeyGGEZBHGADMRIEY-KJLZFBATSA-N
XLogP15.82
TPSA352.56 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001722.28
LogP ≤ 515.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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 158246708) is 5-bromopentanoyl chloride;tert-butyl (3R,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(6-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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 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]1CCCCCCBr.C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N.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-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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 GGEZBHGADMRIEY-KJLZFBATSA-N. The full InChI is InChI=1S/C17H32BrNO2.C13H23NO4.C12H21NO4.C11H22N2O2.C8H15NO2.C8H9NO2.C7H7NO2.C5H8BrClO/c1-14-10-12-19(16(20)21-17(2,3)4)13-15(14)9-7-5-6-8-11-18;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/h14-15H,5-13H2,1-4H3;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/t14-,15-;;2*8-,9-;;;;/m0.00..../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-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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 1722.28 g/mol, XLogP of 15.82, 15 rotatable bonds, 4 hydrogen bond donors, and 21 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-bromohexyl)-4-methylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate;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 158246708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).