methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate

C20H22BrNO3 — CID 58216212

IUPACmethyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2c(CBr)c(C3CC3)cc(C)c2=O)cc1
InChIInChI=1S/C20H22BrNO3/c1-13-11-17(15-7-8-15)18(12-21)22(19(13)23)10-9-14-3-5-16(6-4-14)20(24)25-2/h3-6,11,15H,7-10,12H2,1-2H3
InChIKeyXJHZISMWEWOZNL-UHFFFAOYSA-N
MW404.30 g/mol
LogP3.96
Rot. Bonds6

About methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate

methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 58216212) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate
PubChem CID58216212
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Namemethyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2c(CBr)c(C3CC3)cc(C)c2=O)cc1
InChIInChI=1S/C20H22BrNO3/c1-13-11-17(15-7-8-15)18(12-21)22(19(13)23)10-9-14-3-5-16(6-4-14)20(24)25-2/h3-6,11,15H,7-10,12H2,1-2H3
InChIKeyXJHZISMWEWOZNL-UHFFFAOYSA-N
XLogP3.96
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate
CID 59406157
methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 58216096
methyl 4-[2-[3,5-dichloro-4-cyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 59405994
amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 70916978
3,5-dichloro-1-[2-(4-methoxycarbonylphenyl)ethyl]-6-oxopyridine-2-carboxylic acid
CID 58216255
methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 59406094
4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 58216261
methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87714246
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 59405885
4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride
CID 161121594
methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate
CID 59405981

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate (CID 58216212) is methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate is COC(=O)c1ccc(CCn2c(CBr)c(C3CC3)cc(C)c2=O)cc1.
What is the InChIKey of methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate?
The InChIKey is XJHZISMWEWOZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-13-11-17(15-7-8-15)18(12-21)22(19(13)23)10-9-14-3-5-16(6-4-14)20(24)25-2/h3-6,11,15H,7-10,12H2,1-2H3.
What are the key properties of methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate?
methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 404.30 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 58216212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).