methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate

C14H18O4 — CID 59131751

IUPACmethyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate
SMILESCOC(=O)[C@H](COCc1ccccc1)C[C@H]1CO1
InChIInChI=1S/C14H18O4/c1-16-14(15)12(7-13-10-18-13)9-17-8-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyNDVITGLHWUQZPM-STQMWFEESA-N
MW250.29 g/mol
LogP1.78
Rot. Bonds7

About methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate

methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate (PubChem CID 59131751) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate
PubChem CID59131751
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate
SMILESCOC(=O)[C@H](COCc1ccccc1)C[C@H]1CO1
InChIInChI=1S/C14H18O4/c1-16-14(15)12(7-13-10-18-13)9-17-8-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyNDVITGLHWUQZPM-STQMWFEESA-N
XLogP1.78
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
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 (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate
CID 139911220
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
1-(oxiran-2-ylmethoxy)-3-phenylmethoxypropan-2-ol
CID 162405278
(2R)-2-[[(2R)-1-phenylmethoxypropan-2-yl]oxymethyl]oxirane
CID 90410381
methyl (2R)-2-morpholin-4-yl-3-phenylmethoxypropanoate
CID 140841569
oxiran-2-ylmethanol;phenylmethoxymethylbenzene
CID 87861777
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate (CID 59131751) is methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate is COC(=O)[C@H](COCc1ccccc1)C[C@H]1CO1.
What is the InChIKey of methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate?
The InChIKey is NDVITGLHWUQZPM-STQMWFEESA-N. The full InChI is InChI=1S/C14H18O4/c1-16-14(15)12(7-13-10-18-13)9-17-8-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate?
methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate has a molecular weight of 250.29 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate is sourced from PubChem (CID 59131751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).