tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate

C16H23BrO2 — CID 159571434

IUPACtert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate
SMILESCc1c(Br)ccc(C(C)CC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C16H23BrO2/c1-10(9-15(18)19-16(4,5)6)13-7-8-14(17)12(3)11(13)2/h7-8,10H,9H2,1-6H3
InChIKeyMHWGWPJGERARBK-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate

tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate (PubChem CID 159571434) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate
PubChem CID159571434
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Nametert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate
SMILESCc1c(Br)ccc(C(C)CC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C16H23BrO2/c1-10(9-15(18)19-16(4,5)6)13-7-8-14(17)12(3)11(13)2/h7-8,10H,9H2,1-6H3
InChIKeyMHWGWPJGERARBK-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
CID 11130344
tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate
CID 58288302
ethyl 3-(2-bromophenyl)butanoate
CID 21217383
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 3-(6-amino-3-pyridinyl)butanoate
CID 167726069
tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate
CID 103917117
tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate
CID 158354127
tert-butyl (4S)-4-(4-bromophenoxy)pentanoate
CID 153054942
tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate
CID 157153088
2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 162411995
tert-butyl (3R)-3-methylpentanoate
CID 158245009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate?
The IUPAC name of tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate (CID 159571434) is tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate.
What is the SMILES notation for tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate?
The canonical SMILES for tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate is Cc1c(Br)ccc(C(C)CC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate?
The InChIKey is MHWGWPJGERARBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-10(9-15(18)19-16(4,5)6)13-7-8-14(17)12(3)11(13)2/h7-8,10H,9H2,1-6H3.
What are the key properties of tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate?
tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate has a molecular weight of 327.26 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate is sourced from PubChem (CID 159571434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).