methyl 3-[(2R)-2-bromopentanoyl]benzoate

C13H15BrO3 — CID 129390441

IUPACmethyl 3-[(2R)-2-bromopentanoyl]benzoate
SMILESCCC[C@@H](Br)C(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H15BrO3/c1-3-5-11(14)12(15)9-6-4-7-10(8-9)13(16)17-2/h4,6-8,11H,3,5H2,1-2H3/t11-/m1/s1
InChIKeyZKRMSRDPBCGOLE-LLVKDONJSA-N
MW299.16 g/mol
LogP3.22
Rot. Bonds5

About methyl 3-[(2R)-2-bromopentanoyl]benzoate

methyl 3-[(2R)-2-bromopentanoyl]benzoate (PubChem CID 129390441) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is methyl 3-[(2R)-2-bromopentanoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-2-bromopentanoyl]benzoate
PubChem CID129390441
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Namemethyl 3-[(2R)-2-bromopentanoyl]benzoate
SMILESCCC[C@@H](Br)C(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H15BrO3/c1-3-5-11(14)12(15)9-6-4-7-10(8-9)13(16)17-2/h4,6-8,11H,3,5H2,1-2H3/t11-/m1/s1
InChIKeyZKRMSRDPBCGOLE-LLVKDONJSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,2-dibromoacetyl)benzoate
CID 87976251
CID 70265363
CID 70265363
CID 159558349
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2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 11514957
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
(2S)-2-bromo-1-naphthalen-2-ylpentan-1-one
CID 86328422
methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
methyl 3-octan-4-ylbenzoate
CID 155299316
methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 3-propylbenzoate
CID 12861009
methyl 3-acetylbenzoate
CID 15094405
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-bromopentanoyl]benzoate?
The IUPAC name of methyl 3-[(2R)-2-bromopentanoyl]benzoate (CID 129390441) is methyl 3-[(2R)-2-bromopentanoyl]benzoate.
What is the SMILES notation for methyl 3-[(2R)-2-bromopentanoyl]benzoate?
The canonical SMILES for methyl 3-[(2R)-2-bromopentanoyl]benzoate is CCC[C@@H](Br)C(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(2R)-2-bromopentanoyl]benzoate?
The InChIKey is ZKRMSRDPBCGOLE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-3-5-11(14)12(15)9-6-4-7-10(8-9)13(16)17-2/h4,6-8,11H,3,5H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl 3-[(2R)-2-bromopentanoyl]benzoate?
methyl 3-[(2R)-2-bromopentanoyl]benzoate has a molecular weight of 299.16 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-2-bromopentanoyl]benzoate is sourced from PubChem (CID 129390441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).