methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate

C13H14O4 — CID 51550449

IUPACmethyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-9(13(15)16-3)12(17-10(2)14)11-7-5-4-6-8-11/h4-8,12H,1H2,2-3H3/t12-/m1/s1
InChIKeyBCEVEYRXQTUYLG-GFCCVEGCSA-N
MW234.25 g/mol
LogP2.02
Rot. Bonds4

About methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate

methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate (PubChem CID 51550449) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
PubChem CID51550449
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-9(13(15)16-3)12(17-10(2)14)11-7-5-4-6-8-11/h4-8,12H,1H2,2-3H3/t12-/m1/s1
InChIKeyBCEVEYRXQTUYLG-GFCCVEGCSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[phenyl(prop-2-enoyloxy)methyl]prop-2-enoate
CID 15642603
methyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy-phenylmethyl]prop-2-enoate
CID 11323789
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-[acetyloxy-(3,4-dimethoxyphenyl)methyl]prop-2-enoate
CID 102337545
methyl 2-[phenyl(prop-2-enoxy)methyl]prop-2-enoate
CID 11770323
(2-methylidene-1-phenylbut-3-enyl) acetate
CID 10774469
methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate
CID 54718909
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate
CID 102356889
(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate (CID 51550449) is methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate is C=C(C(=O)OC)[C@@H](OC(C)=O)c1ccccc1.
What is the InChIKey of methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate?
The InChIKey is BCEVEYRXQTUYLG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(13(15)16-3)12(17-10(2)14)11-7-5-4-6-8-11/h4-8,12H,1H2,2-3H3/t12-/m1/s1.
What are the key properties of methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate?
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate has a molecular weight of 234.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate is sourced from PubChem (CID 51550449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).