methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate

C13H16O3 — CID 59131552

IUPACmethyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)C[C@H]1CO1
InChIInChI=1S/C13H16O3/c1-15-13(14)11(8-12-9-16-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyQNWTYSWDTYAJBX-NEPJUHHUSA-N
MW220.27 g/mol
LogP1.81
Rot. Bonds5

About methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate

methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate (PubChem CID 59131552) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate
PubChem CID59131552
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)C[C@H]1CO1
InChIInChI=1S/C13H16O3/c1-15-13(14)11(8-12-9-16-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyQNWTYSWDTYAJBX-NEPJUHHUSA-N
XLogP1.81
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate
CID 139911220
methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate
CID 59131751
methyl 2-benzyl-4-oxobutanoate
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methyl 2-benzyl-4-(dimethylamino)butanoate
CID 170551265
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
methyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-phenylpentanoate
CID 10892135
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-benzyl-3-(carbamothioylamino)propanoate
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CID 22041546

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate (CID 59131552) is methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate is COC(=O)[C@H](Cc1ccccc1)C[C@H]1CO1.
What is the InChIKey of methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate?
The InChIKey is QNWTYSWDTYAJBX-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16O3/c1-15-13(14)11(8-12-9-16-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate?
methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate has a molecular weight of 220.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate is sourced from PubChem (CID 59131552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).