methyl 3-chloro-2-hydroxy-3-phenylpropanoate

C10H11ClO3 — CID 20606306

IUPACmethyl 3-chloro-2-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C(O)C(Cl)c1ccccc1
InChIInChI=1S/C10H11ClO3/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9,12H,1H3
InChIKeyOZWSWCDGHNEYLG-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.50
Rot. Bonds3

About methyl 3-chloro-2-hydroxy-3-phenylpropanoate

methyl 3-chloro-2-hydroxy-3-phenylpropanoate (PubChem CID 20606306) has the molecular formula C10H11ClO3 and a molecular weight of 214.65 g/mol. Its IUPAC name is methyl 3-chloro-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-hydroxy-3-phenylpropanoate
PubChem CID20606306
Molecular FormulaC10H11ClO3
Molecular Weight214.65 g/mol
Exact Mass214.04
IUPAC Namemethyl 3-chloro-2-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C(O)C(Cl)c1ccccc1
InChIInChI=1S/C10H11ClO3/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9,12H,1H3
InChIKeyOZWSWCDGHNEYLG-UHFFFAOYSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.50
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

methyl 2-hydroxy-3-(hydroxyamino)-3-phenylpropanoate
CID 151638252
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
methyl 2-chloro-3-phenylbutanoate
CID 62225465
methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 11545199
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl 3-chloro-2-hydroxy-3-phenylpropanoate (CID 20606306) is methyl 3-chloro-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl 3-chloro-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl 3-chloro-2-hydroxy-3-phenylpropanoate is COC(=O)C(O)C(Cl)c1ccccc1.
What is the InChIKey of methyl 3-chloro-2-hydroxy-3-phenylpropanoate?
The InChIKey is OZWSWCDGHNEYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9,12H,1H3.
What are the key properties of methyl 3-chloro-2-hydroxy-3-phenylpropanoate?
methyl 3-chloro-2-hydroxy-3-phenylpropanoate has a molecular weight of 214.65 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 20606306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).