methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate

C13H15NO5 — CID 10706789

IUPACmethyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](O)[C@@H](O)[C@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C13H15NO5/c1-18-13(17)11(16)10(15)9-7-19-12(14-9)8-5-3-2-4-6-8/h2-6,9-11,15-16H,7H2,1H3/t9-,10+,11+/m1/s1
InChIKeyLBZYQORBKNWTFG-VWYCJHECSA-N
MW265.26 g/mol
LogP-0.27
Rot. Bonds4

About methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate

methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate (PubChem CID 10706789) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate
PubChem CID10706789
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](O)[C@@H](O)[C@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C13H15NO5/c1-18-13(17)11(16)10(15)9-7-19-12(14-9)8-5-3-2-4-6-8/h2-6,9-11,15-16H,7H2,1H3/t9-,10+,11+/m1/s1
InChIKeyLBZYQORBKNWTFG-VWYCJHECSA-N
XLogP-0.27
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate with MolForge

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Related Compounds

[(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate
CID 10892654
[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate
CID 152893134
[(1S)-3-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate
CID 10491782
(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol
CID 59097365
methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate
CID 10561491
[(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate
CID 10757407
(1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol
CID 10703988
(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
CID 134881393
benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142
N-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]acetamide
CID 25010935
methyl 3-chloro-2-hydroxy-3-phenylpropanoate
CID 20606306
(4S)-4-(2-methylpropyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 66998047

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate?
The IUPAC name of methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate (CID 10706789) is methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate.
What is the SMILES notation for methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate?
The canonical SMILES for methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate is COC(=O)[C@@H](O)[C@@H](O)[C@H]1COC(c2ccccc2)=N1.
What is the InChIKey of methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate?
The InChIKey is LBZYQORBKNWTFG-VWYCJHECSA-N. The full InChI is InChI=1S/C13H15NO5/c1-18-13(17)11(16)10(15)9-7-19-12(14-9)8-5-3-2-4-6-8/h2-6,9-11,15-16H,7H2,1H3/t9-,10+,11+/m1/s1.
What are the key properties of methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate?
methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate has a molecular weight of 265.26 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 10706789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).