methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate

C13H17ClO3 — CID 101164311

IUPACmethyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate
SMILESCOC(=O)[C@@](O)(c1ccccc1)[C@@H](Cl)C(C)C
InChIInChI=1S/C13H17ClO3/c1-9(2)11(14)13(16,12(15)17-3)10-7-5-4-6-8-10/h4-9,11,16H,1-3H3/t11-,13+/m0/s1
InChIKeyDGTAFFRBAGQHRR-WCQYABFASA-N
MW256.73 g/mol
LogP2.31
Rot. Bonds4

About methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate

methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate (PubChem CID 101164311) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate
PubChem CID101164311
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Namemethyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate
SMILESCOC(=O)[C@@](O)(c1ccccc1)[C@@H](Cl)C(C)C
InChIInChI=1S/C13H17ClO3/c1-9(2)11(14)13(16,12(15)17-3)10-7-5-4-6-8-10/h4-9,11,16H,1-3H3/t11-,13+/m0/s1
InChIKeyDGTAFFRBAGQHRR-WCQYABFASA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.31
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

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methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate
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methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate
CID 141252703
methyl 2-fluoro-2,2-diphenylacetate
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methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
methyl 2-cyano-3-methyl-2-phenylbutanoate
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methyl 2-(2-methylphenyl)-2,2-diphenylacetate
CID 620898

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate?
The IUPAC name of methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate (CID 101164311) is methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate.
What is the SMILES notation for methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate?
The canonical SMILES for methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate is COC(=O)[C@@](O)(c1ccccc1)[C@@H](Cl)C(C)C.
What is the InChIKey of methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate?
The InChIKey is DGTAFFRBAGQHRR-WCQYABFASA-N. The full InChI is InChI=1S/C13H17ClO3/c1-9(2)11(14)13(16,12(15)17-3)10-7-5-4-6-8-10/h4-9,11,16H,1-3H3/t11-,13+/m0/s1.
What are the key properties of methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate?
methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate has a molecular weight of 256.73 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate is sourced from PubChem (CID 101164311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).