methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate

C13H16O3 — CID 134993343

IUPACmethyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate
SMILESC=C[C@@H](C(=O)OC)C(C)(O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-4-11(12(14)16-3)13(2,15)10-8-6-5-7-9-10/h4-9,11,15H,1H2,2-3H3/t11-,13?/m0/s1
InChIKeyHBFSOVUVAPSLQB-AMGKYWFPSA-N
MW220.27 g/mol
LogP1.87
Rot. Bonds4

About methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate

methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate (PubChem CID 134993343) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate
PubChem CID134993343
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate
SMILESC=C[C@@H](C(=O)OC)C(C)(O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-4-11(12(14)16-3)13(2,15)10-8-6-5-7-9-10/h4-9,11,15H,1H2,2-3H3/t11-,13?/m0/s1
InChIKeyHBFSOVUVAPSLQB-AMGKYWFPSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.87
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-(3-chlorophenyl)-1-hydroxyethyl]but-3-enoate
CID 134979501
methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate
CID 101424869
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
(2S,3S)-2,3-diphenylpent-4-en-2-ol
CID 11651629
methyl 3-amino-2-hydroxy-3-phenylbutanoate
CID 74334118
ethane;methyl 2-phenylbut-3-enoate
CID 177056138
methyl 2-[(2-hydroxy-2-phenylpropyl)amino]-3-methylbutanoate
CID 62375494
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
(3S,4R)-3-amino-4-hydroxy-4-phenylpentan-2-one
CID 122674877
3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid
CID 163212872
methyl 3,3,3-triphenyl-2-sulfanylpropanoate
CID 54400813
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate?
The IUPAC name of methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate (CID 134993343) is methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate.
What is the SMILES notation for methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate?
The canonical SMILES for methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate is C=C[C@@H](C(=O)OC)C(C)(O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate?
The InChIKey is HBFSOVUVAPSLQB-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-11(12(14)16-3)13(2,15)10-8-6-5-7-9-10/h4-9,11,15H,1H2,2-3H3/t11-,13?/m0/s1.
What are the key properties of methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate?
methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate has a molecular weight of 220.27 g/mol, XLogP of 1.87, 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-hydroxy-1-phenylethyl)but-3-enoate is sourced from PubChem (CID 134993343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).