tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride

C67H142ClN5O14S6 — CID 167701407

IUPACtert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride
SMILESC.C.C.C.C.C.C1CCOC1.CC(=O)C1CCCCC1.CC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O.CON(C)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.C[C@](O)(c1ccccc1)[C@@H]1CCCCN1.Cl.S.S.S.S.S.S
InChIInChI=1S/C13H24N2O4.C13H19NO.C12H21NO3.C11H19NO4.C8H14O.C4H8O.6CH4.ClH.6H2S/c1-13(2,3)19-12(17)15-9-7-6-8-10(15)11(16)14(4)18-5;1-13(15,11-7-3-2-4-8-11)12-9-5-6-10-14-12;1-9(14)10-7-5-6-8-13(10)11(15)16-12(2,3)4;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14;1-7(9)8-5-3-2-4-6-8;1-2-4-5-3-1;;;;;;;;;;;;;/h10H,6-9H2,1-5H3;2-4,7-8,12,14-15H,5-6,9-10H2,1H3;10H,5-8H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14);8H,2-6H2,1H3;1-4H2;6*1H4;1H;6*1H2/t10-;12-,13-;10-;8-;;;;;;;;;;;;;;;/m0000.............../s1
InChIKeyYCFOWBCJAHTMNF-HPURAAGKSA-N
MW1469.75 g/mol
LogP15.93
Rot. Bonds7

About tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride

tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride (PubChem CID 167701407) has the molecular formula C67H142ClN5O14S6 and a molecular weight of 1469.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride
PubChem CID167701407
Molecular FormulaC67H142ClN5O14S6
Molecular Weight1469.75 g/mol
Exact Mass1467.86
IUPAC Nametert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride
SMILESC.C.C.C.C.C.C1CCOC1.CC(=O)C1CCCCC1.CC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O.CON(C)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.C[C@](O)(c1ccccc1)[C@@H]1CCCCN1.Cl.S.S.S.S.S.S
InChIInChI=1S/C13H24N2O4.C13H19NO.C12H21NO3.C11H19NO4.C8H14O.C4H8O.6CH4.ClH.6H2S/c1-13(2,3)19-12(17)15-9-7-6-8-10(15)11(16)14(4)18-5;1-13(15,11-7-3-2-4-8-11)12-9-5-6-10-14-12;1-9(14)10-7-5-6-8-13(10)11(15)16-12(2,3)4;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14;1-7(9)8-5-3-2-4-6-8;1-2-4-5-3-1;;;;;;;;;;;;;/h10H,6-9H2,1-5H3;2-4,7-8,12,14-15H,5-6,9-10H2,1H3;10H,5-8H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14);8H,2-6H2,1H3;1-4H2;6*1H4;1H;6*1H2/t10-;12-,13-;10-;8-;;;;;;;;;;;;;;;/m0000.............../s1
InChIKeyYCFOWBCJAHTMNF-HPURAAGKSA-N
XLogP15.93
TPSA231.09 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.75
LogP ≤ 515.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride with MolForge

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Related Compounds

magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide
CID 167558005
tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride
CID 167535841
tert-butyl (2R)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
CID 10635916
tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane
CID 167653148
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide
CID 167618557
magnesium;tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;carbanide;N-methoxymethanamine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;oxolane;bromide;hydrochloride
CID 162222569
methyl 2-amino-3-phenylpropanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175474800
(1S)-1-phenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 13068815

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride?
The IUPAC name of tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride (CID 167701407) is tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride?
The canonical SMILES for tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride is C.C.C.C.C.C.C1CCOC1.CC(=O)C1CCCCC1.CC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O.CON(C)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.C[C@](O)(c1ccccc1)[C@@H]1CCCCN1.Cl.S.S.S.S.S.S.
What is the InChIKey of tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride?
The InChIKey is YCFOWBCJAHTMNF-HPURAAGKSA-N. The full InChI is InChI=1S/C13H24N2O4.C13H19NO.C12H21NO3.C11H19NO4.C8H14O.C4H8O.6CH4.ClH.6H2S/c1-13(2,3)19-12(17)15-9-7-6-8-10(15)11(16)14(4)18-5;1-13(15,11-7-3-2-4-8-11)12-9-5-6-10-14-12;1-9(14)10-7-5-6-8-13(10)11(15)16-12(2,3)4;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14;1-7(9)8-5-3-2-4-6-8;1-2-4-5-3-1;;;;;;;;;;;;;/h10H,6-9H2,1-5H3;2-4,7-8,12,14-15H,5-6,9-10H2,1H3;10H,5-8H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14);8H,2-6H2,1H3;1-4H2;6*1H4;1H;6*1H2/t10-;12-,13-;10-;8-;;;;;;;;;;;;;;;/m0000.............../s1.
What are the key properties of tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride?
tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride has a molecular weight of 1469.75 g/mol, XLogP of 15.93, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride is sourced from PubChem (CID 167701407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).