methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate

C16H22BrNO4 — CID 162741686

IUPACmethyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(C(OC)OC)CC2)cc1Br
InChIInChI=1S/C16H22BrNO4/c1-20-15(19)13-5-4-12(10-14(13)17)18-8-6-11(7-9-18)16(21-2)22-3/h4-5,10-11,16H,6-9H2,1-3H3
InChIKeyKTOKJHGXUSVSLI-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate

methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate (PubChem CID 162741686) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate
PubChem CID162741686
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Namemethyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(C(OC)OC)CC2)cc1Br
InChIInChI=1S/C16H22BrNO4/c1-20-15(19)13-5-4-12(10-14(13)17)18-8-6-11(7-9-18)16(21-2)22-3/h4-5,10-11,16H,6-9H2,1-3H3
InChIKeyKTOKJHGXUSVSLI-UHFFFAOYSA-N
XLogP3.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-4-[4-[4-(dimethoxymethyl)cyclohexyl]oxypiperidin-1-yl]benzoate
CID 171080185
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate
CID 170545851
methyl 5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 171800424
1-(4-bromophenyl)-4-(dimethoxymethyl)piperidine
CID 134579327
methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate
CID 177325912
1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690766
methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685
1-[2-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanone
CID 114068734
4-(4-aminopiperidin-1-yl)-2-bromobenzamide
CID 107280577
1-(3-bromo-4-carbamoylphenyl)piperidine-4-carboxylic acid
CID 107275312
1-[2-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone
CID 114068673

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate (CID 162741686) is methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(C(OC)OC)CC2)cc1Br.
What is the InChIKey of methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate?
The InChIKey is KTOKJHGXUSVSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-20-15(19)13-5-4-12(10-14(13)17)18-8-6-11(7-9-18)16(21-2)22-3/h4-5,10-11,16H,6-9H2,1-3H3.
What are the key properties of methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate?
methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate has a molecular weight of 372.26 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate is sourced from PubChem (CID 162741686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).