methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride

C34H52BrClN2O6 — CID 161342982

IUPACmethyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride
SMILESCC1(Oc2ccccc2)CCNCC1.COC(=O)C(C)(C)Br.COC(=O)C(C)(C)N1CCC(C)(Oc2ccccc2)CC1.Cl
InChIInChI=1S/C17H25NO3.C12H17NO.C5H9BrO2.ClH/c1-16(2,15(19)20-4)18-12-10-17(3,11-13-18)21-14-8-6-5-7-9-14;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;1-5(2,6)4(7)8-3;/h5-9H,10-13H2,1-4H3;2-6,13H,7-10H2,1H3;1-3H3;1H
InChIKeyULYJFUHXGPQSQN-UHFFFAOYSA-N
MW700.16 g/mol
LogP6.83
Rot. Bonds7

About methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride

methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride (PubChem CID 161342982) has the molecular formula C34H52BrClN2O6 and a molecular weight of 700.16 g/mol. Its IUPAC name is methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride.

Molecular Properties

Compound Namemethyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride
PubChem CID161342982
Molecular FormulaC34H52BrClN2O6
Molecular Weight700.16 g/mol
Exact Mass698.27
IUPAC Namemethyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride
SMILESCC1(Oc2ccccc2)CCNCC1.COC(=O)C(C)(C)Br.COC(=O)C(C)(C)N1CCC(C)(Oc2ccccc2)CC1.Cl
InChIInChI=1S/C17H25NO3.C12H17NO.C5H9BrO2.ClH/c1-16(2,15(19)20-4)18-12-10-17(3,11-13-18)21-14-8-6-5-7-9-14;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;1-5(2,6)4(7)8-3;/h5-9H,10-13H2,1-4H3;2-6,13H,7-10H2,1H3;1-3H3;1H
InChIKeyULYJFUHXGPQSQN-UHFFFAOYSA-N
XLogP6.83
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.16
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride?
The IUPAC name of methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride (CID 161342982) is methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride.
What is the SMILES notation for methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride?
The canonical SMILES for methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride is CC1(Oc2ccccc2)CCNCC1.COC(=O)C(C)(C)Br.COC(=O)C(C)(C)N1CCC(C)(Oc2ccccc2)CC1.Cl.
What is the InChIKey of methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride?
The InChIKey is ULYJFUHXGPQSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3.C12H17NO.C5H9BrO2.ClH/c1-16(2,15(19)20-4)18-12-10-17(3,11-13-18)21-14-8-6-5-7-9-14;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;1-5(2,6)4(7)8-3;/h5-9H,10-13H2,1-4H3;2-6,13H,7-10H2,1H3;1-3H3;1H.
What are the key properties of methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride?
methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride has a molecular weight of 700.16 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-(4-methyl-4-phenoxypiperidin-1-yl)propanoate;4-methyl-4-phenoxypiperidine;hydrochloride is sourced from PubChem (CID 161342982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).