methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate

C13H15ClO3 — CID 134979501

IUPACmethyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate
SMILESC=C[C@@H](C(=O)OC)C(C)(O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClO3/c1-4-11(12(15)17-3)13(2,16)9-6-5-7-10(14)8-9/h4-8,11,16H,1H2,2-3H3/t11-,13?/m0/s1
InChIKeyVDVQTOIJGQNMHP-AMGKYWFPSA-N
MW254.71 g/mol
LogP2.52
Rot. Bonds4

About methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate

methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate (PubChem CID 134979501) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate
PubChem CID134979501
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Namemethyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate
SMILESC=C[C@@H](C(=O)OC)C(C)(O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClO3/c1-4-11(12(15)17-3)13(2,16)9-6-5-7-10(14)8-9/h4-8,11,16H,1H2,2-3H3/t11-,13?/m0/s1
InChIKeyVDVQTOIJGQNMHP-AMGKYWFPSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate
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tert-butyl 3-(3-chlorophenyl)-3-hydroxy-2-methylbutanoate
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ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate
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methyl 4-amino-3-(3-chlorophenyl)-3,4-dimethylpentanoate
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(2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide
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2-(3-chlorophenyl)-2-methylpropanoic acid
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1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea
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2-(3-chlorophenyl)-3-methylhexan-2-ol
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[2-(3-chlorophenyl)-1-methoxypropan-2-yl] carbamate
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ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate?
The IUPAC name of methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate (CID 134979501) is methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate.
What is the SMILES notation for methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate?
The canonical SMILES for methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate is C=C[C@@H](C(=O)OC)C(C)(O)c1cccc(Cl)c1.
What is the InChIKey of methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate?
The InChIKey is VDVQTOIJGQNMHP-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-4-11(12(15)17-3)13(2,16)9-6-5-7-10(14)8-9/h4-8,11,16H,1H2,2-3H3/t11-,13?/m0/s1.
What are the key properties of methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate?
methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate has a molecular weight of 254.71 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[1-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate is sourced from PubChem (CID 134979501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).