2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride

C57H87Br3ClN3O12S2 — CID 159817221

IUPAC2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC[C@H](OS(C)(=O)=O)C1.Cc1cc(OC2CCCCC2)cc(C)c1Br.Cc1cc(O[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc(C)c1Br.Cc1cc(O[C@@H]2CCCN(S(C)(=O)=O)C2)cc(C)c1Br.Cl
InChIInChI=1S/C18H26BrNO3.C14H20BrNO3S.C14H19BrO.C11H21NO5S.ClH/c1-12-9-15(10-13(2)16(12)19)22-14-7-6-8-20(11-14)17(21)23-18(3,4)5;1-10-7-13(8-11(2)14(10)15)19-12-5-4-6-16(9-12)20(3,17)18;1-10-8-13(9-11(2)14(10)15)16-12-6-4-3-5-7-12;1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15;/h9-10,14H,6-8,11H2,1-5H3;7-8,12H,4-6,9H2,1-3H3;8-9,12H,3-7H2,1-2H3;9H,5-8H2,1-4H3;1H/t14-;12-;;9-;/m11.0./s1
InChIKeyZCPAXHGYFUFIEF-RHRJTNBKSA-N
MW1345.63 g/mol
LogP14.27
Rot. Bonds9

About 2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride

2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride (PubChem CID 159817221) has the molecular formula C57H87Br3ClN3O12S2 and a molecular weight of 1345.63 g/mol. Its IUPAC name is 2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride
PubChem CID159817221
Molecular FormulaC57H87Br3ClN3O12S2
Molecular Weight1345.63 g/mol
Exact Mass1341.30
IUPAC Name2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC[C@H](OS(C)(=O)=O)C1.Cc1cc(OC2CCCCC2)cc(C)c1Br.Cc1cc(O[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc(C)c1Br.Cc1cc(O[C@@H]2CCCN(S(C)(=O)=O)C2)cc(C)c1Br.Cl
InChIInChI=1S/C18H26BrNO3.C14H20BrNO3S.C14H19BrO.C11H21NO5S.ClH/c1-12-9-15(10-13(2)16(12)19)22-14-7-6-8-20(11-14)17(21)23-18(3,4)5;1-10-7-13(8-11(2)14(10)15)19-12-5-4-6-16(9-12)20(3,17)18;1-10-8-13(9-11(2)14(10)15)16-12-6-4-3-5-7-12;1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15;/h9-10,14H,6-8,11H2,1-5H3;7-8,12H,4-6,9H2,1-3H3;8-9,12H,3-7H2,1-2H3;9H,5-8H2,1-4H3;1H/t14-;12-;;9-;/m11.0./s1
InChIKeyZCPAXHGYFUFIEF-RHRJTNBKSA-N
XLogP14.27
TPSA167.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.63
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride with MolForge

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Related Compounds

tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl 3-(3-amino-5-fluorophenoxy)piperidine-1-carboxylate
CID 57433448
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl 3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 146284888
tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 155757653
tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
CID 107572267
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 87851758
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
tert-butyl (3S)-3-(3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 71634822
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]-oxidoazanium
CID 142830467
tert-butyl 3-[3-(dimethylamino)phenoxy]piperidine-1-carboxylate
CID 24902463

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride?
The IUPAC name of 2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride (CID 159817221) is 2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for 2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride?
The canonical SMILES for 2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCC[C@H](OS(C)(=O)=O)C1.Cc1cc(OC2CCCCC2)cc(C)c1Br.Cc1cc(O[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc(C)c1Br.Cc1cc(O[C@@H]2CCCN(S(C)(=O)=O)C2)cc(C)c1Br.Cl.
What is the InChIKey of 2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride?
The InChIKey is ZCPAXHGYFUFIEF-RHRJTNBKSA-N. The full InChI is InChI=1S/C18H26BrNO3.C14H20BrNO3S.C14H19BrO.C11H21NO5S.ClH/c1-12-9-15(10-13(2)16(12)19)22-14-7-6-8-20(11-14)17(21)23-18(3,4)5;1-10-7-13(8-11(2)14(10)15)19-12-5-4-6-16(9-12)20(3,17)18;1-10-8-13(9-11(2)14(10)15)16-12-6-4-3-5-7-12;1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15;/h9-10,14H,6-8,11H2,1-5H3;7-8,12H,4-6,9H2,1-3H3;8-9,12H,3-7H2,1-2H3;9H,5-8H2,1-4H3;1H/t14-;12-;;9-;/m11.0./s1.
What are the key properties of 2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride?
2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride has a molecular weight of 1345.63 g/mol, XLogP of 14.27, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-cyclohexyloxy-1,3-dimethylbenzene;(3R)-3-(4-bromo-3,5-dimethylphenoxy)-1-methylsulfonylpiperidine;tert-butyl (3R)-3-(4-bromo-3,5-dimethylphenoxy)piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 159817221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).