methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate

C15H20O4 — CID 14804719

IUPACmethyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/C15H20O4/c1-17-15(16)13(11-12-7-3-2-4-8-12)19-14-9-5-6-10-18-14/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-,14?/m0/s1
InChIKeyXITMEFBJDZMRQN-LSLKUGRBSA-N
MW264.32 g/mol
LogP2.31
Rot. Bonds5

About methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate

methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate (PubChem CID 14804719) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
PubChem CID14804719
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)OC1CCCCO1
InChIInChI=1S/C15H20O4/c1-17-15(16)13(11-12-7-3-2-4-8-12)19-14-9-5-6-10-18-14/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-,14?/m0/s1
InChIKeyXITMEFBJDZMRQN-LSLKUGRBSA-N
XLogP2.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470
oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 131720683
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
(2S,3R)-3-acetamido-N-methoxy-N-methyl-2-(oxan-2-yloxy)-4-phenylbutanamide
CID 14678933
methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate
CID 68826511
methyl 3-(oxan-2-yloxy)-3-phenyl-2-[(propan-2-ylamino)methyl]propanoate
CID 10640542
2-(oxan-2-yloxy)-3-phenylpropanenitrile
CID 14767297
methyl 2-(oxan-2-yl)-4-phenylbutanoate
CID 175424806
tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 57055042
cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 172828135

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate (CID 14804719) is methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)OC1CCCCO1.
What is the InChIKey of methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate?
The InChIKey is XITMEFBJDZMRQN-LSLKUGRBSA-N. The full InChI is InChI=1S/C15H20O4/c1-17-15(16)13(11-12-7-3-2-4-8-12)19-14-9-5-6-10-18-14/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-,14?/m0/s1.
What are the key properties of methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate?
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate has a molecular weight of 264.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate is sourced from PubChem (CID 14804719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).