tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate

C19H22BrNO3 — CID 58216241

IUPACtert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate
SMILESCc1c(Br)ccc(=O)n1CCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H22BrNO3/c1-13-16(20)9-10-17(22)21(13)12-11-14-5-7-15(8-6-14)18(23)24-19(2,3)4/h5-10H,11-12H2,1-4H3
InChIKeyNWHAHYZUSCHUOK-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate

tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate (PubChem CID 58216241) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate
PubChem CID58216241
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Nametert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate
SMILESCc1c(Br)ccc(=O)n1CCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H22BrNO3/c1-13-16(20)9-10-17(22)21(13)12-11-14-5-7-15(8-6-14)18(23)24-19(2,3)4/h5-10H,11-12H2,1-4H3
InChIKeyNWHAHYZUSCHUOK-UHFFFAOYSA-N
XLogP4.12
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate
CID 69091237
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate
CID 59406157
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(5-oxopentyl)benzoate
CID 10400485
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 58215934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate?
The IUPAC name of tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate (CID 58216241) is tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate is Cc1c(Br)ccc(=O)n1CCc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate?
The InChIKey is NWHAHYZUSCHUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-13-16(20)9-10-17(22)21(13)12-11-14-5-7-15(8-6-14)18(23)24-19(2,3)4/h5-10H,11-12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate?
tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate has a molecular weight of 392.29 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate is sourced from PubChem (CID 58216241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).