methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate

C13H16O4 — CID 139911220

IUPACmethyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)CC1CO1
InChIInChI=1S/C13H16O4/c1-16-13(15)10(7-12-8-17-12)6-9-2-4-11(14)5-3-9/h2-5,10,12,14H,6-8H2,1H3/t10-,12?/m1/s1
InChIKeyWOCAEGLMWDAUGB-RWANSRKNSA-N
MW236.27 g/mol
LogP1.51
Rot. Bonds5

About methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate

methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate (PubChem CID 139911220) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate
PubChem CID139911220
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)CC1CO1
InChIInChI=1S/C13H16O4/c1-16-13(15)10(7-12-8-17-12)6-9-2-4-11(14)5-3-9/h2-5,10,12,14H,6-8H2,1H3/t10-,12?/m1/s1
InChIKeyWOCAEGLMWDAUGB-RWANSRKNSA-N
XLogP1.51
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate
CID 59131552
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate
CID 59131751
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
CID 175479387
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate
CID 162457084
methyl 3-(4-hydroxyphenyl)-2-(2-methoxy-2-oxoethoxy)propanoate
CID 11021883
methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate
CID 145050952
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate?
The IUPAC name of methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate (CID 139911220) is methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)CC1CO1.
What is the InChIKey of methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate?
The InChIKey is WOCAEGLMWDAUGB-RWANSRKNSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-13(15)10(7-12-8-17-12)6-9-2-4-11(14)5-3-9/h2-5,10,12,14H,6-8H2,1H3/t10-,12?/m1/s1.
What are the key properties of methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate?
methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate has a molecular weight of 236.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate is sourced from PubChem (CID 139911220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).