methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate

C13H17BrO3 — CID 177493381

IUPACmethyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate
SMILESCOC(=O)[C@H](CCCBr)[C@@H](O)c1ccccc1
InChIInChI=1S/C13H17BrO3/c1-17-13(16)11(8-5-9-14)12(15)10-6-3-2-4-7-10/h2-4,6-7,11-12,15H,5,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyXTYDBPYKRGPNLU-NEPJUHHUSA-N
MW301.18 g/mol
LogP2.68
Rot. Bonds6

About methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate

methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate (PubChem CID 177493381) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate
PubChem CID177493381
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Namemethyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate
SMILESCOC(=O)[C@H](CCCBr)[C@@H](O)c1ccccc1
InChIInChI=1S/C13H17BrO3/c1-17-13(16)11(8-5-9-14)12(15)10-6-3-2-4-7-10/h2-4,6-7,11-12,15H,5,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyXTYDBPYKRGPNLU-NEPJUHHUSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate
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methyl (2S,3S)-2-(diethoxyphosphorylmethyl)-3-hydroxy-3-phenylpropanoate
CID 101491715
methyl 2-(2-bromoacetyl)oxy-2-phenylacetate
CID 87076248
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl 2-(1-bromoethyl)-5-phenylpentanoate
CID 175234788
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
3-[hydroxy(phenyl)methyl]-6-phenylhexan-2-one
CID 139254931
methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
CID 72545735
methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate
CID 175574442

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate?
The IUPAC name of methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate (CID 177493381) is methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate.
What is the SMILES notation for methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate?
The canonical SMILES for methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate is COC(=O)[C@H](CCCBr)[C@@H](O)c1ccccc1.
What is the InChIKey of methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate?
The InChIKey is XTYDBPYKRGPNLU-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-17-13(16)11(8-5-9-14)12(15)10-6-3-2-4-7-10/h2-4,6-7,11-12,15H,5,8-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate?
methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate has a molecular weight of 301.18 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate is sourced from PubChem (CID 177493381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).