methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate

C17H21Br2NO6 — CID 108754967

IUPACmethyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2c(Br)c(OC)c(OC)c(OC)c2Br)CC1
InChIInChI=1S/C17H21Br2NO6/c1-23-13-11(18)10(12(19)14(24-2)15(13)25-3)16(21)20-7-5-9(6-8-20)17(22)26-4/h9H,5-8H2,1-4H3
InChIKeyZDHVUHXLCCKLFN-UHFFFAOYSA-N
MW495.16 g/mol
LogP3.26
Rot. Bonds5

About methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate

methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate (PubChem CID 108754967) has the molecular formula C17H21Br2NO6 and a molecular weight of 495.16 g/mol. Its IUPAC name is methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate
PubChem CID108754967
Molecular FormulaC17H21Br2NO6
Molecular Weight495.16 g/mol
Exact Mass492.97
IUPAC Namemethyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2c(Br)c(OC)c(OC)c(OC)c2Br)CC1
InChIInChI=1S/C17H21Br2NO6/c1-23-13-11(18)10(12(19)14(24-2)15(13)25-3)16(21)20-7-5-9(6-8-20)17(22)26-4/h9H,5-8H2,1-4H3
InChIKeyZDHVUHXLCCKLFN-UHFFFAOYSA-N
XLogP3.26
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.16
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(3,5-dichloro-4-methoxybenzoyl)piperidine-4-carboxylate
CID 51219311
methyl 1-(4-bromo-3-chlorobenzoyl)piperidine-4-carboxylate
CID 80952645
methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
CID 17488997
methyl 1-(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)piperidine-4-carboxylate
CID 43431338
methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
CID 102850825
methyl 1-(4-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 61041768
methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate
CID 102705142
methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 777600
methyl 1-(3-methoxy-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate
CID 90573723
1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 119166113
methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 91952988

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate (CID 108754967) is methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2c(Br)c(OC)c(OC)c(OC)c2Br)CC1.
What is the InChIKey of methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate?
The InChIKey is ZDHVUHXLCCKLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2NO6/c1-23-13-11(18)10(12(19)14(24-2)15(13)25-3)16(21)20-7-5-9(6-8-20)17(22)26-4/h9H,5-8H2,1-4H3.
What are the key properties of methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate?
methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate has a molecular weight of 495.16 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 108754967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).