[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate

C13H17BrO2 — CID 54300424

IUPAC[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
SMILESCC[C@H](C)COC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H17BrO2/c1-3-10(2)9-16-13(15)12-6-4-11(8-14)5-7-12/h4-7,10H,3,8-9H2,1-2H3/t10-/m0/s1
InChIKeySDUBRHARMOFPOJ-JTQLQIEISA-N
MW285.18 g/mol
LogP3.78
Rot. Bonds5

About [(2S)-2-methylbutyl] 4-(bromomethyl)benzoate

[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate (PubChem CID 54300424) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 4-(bromomethyl)benzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
PubChem CID54300424
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
SMILESCC[C@H](C)COC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H17BrO2/c1-3-10(2)9-16-13(15)12-6-4-11(8-14)5-7-12/h4-7,10H,3,8-9H2,1-2H3/t10-/m0/s1
InChIKeySDUBRHARMOFPOJ-JTQLQIEISA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutyl 4-iodobenzoate
CID 71343005
2-methylbutyl 4-dimethylsilylbenzoate
CID 123524005
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
2-methylpentyl 4-butylbenzoate
CID 91723771
2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate
CID 176756039
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
CID 54464410
[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
CID 54031748
[4-(bromomethyl)benzoyl] 4-(bromomethyl)benzenecarboperoxoate
CID 19792326
2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
CID 14070042
[4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate
CID 20645802

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 4-(bromomethyl)benzoate?
The IUPAC name of [(2S)-2-methylbutyl] 4-(bromomethyl)benzoate (CID 54300424) is [(2S)-2-methylbutyl] 4-(bromomethyl)benzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 4-(bromomethyl)benzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 4-(bromomethyl)benzoate is CC[C@H](C)COC(=O)c1ccc(CBr)cc1.
What is the InChIKey of [(2S)-2-methylbutyl] 4-(bromomethyl)benzoate?
The InChIKey is SDUBRHARMOFPOJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17BrO2/c1-3-10(2)9-16-13(15)12-6-4-11(8-14)5-7-12/h4-7,10H,3,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 4-(bromomethyl)benzoate?
[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate has a molecular weight of 285.18 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 4-(bromomethyl)benzoate is sourced from PubChem (CID 54300424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).