(4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid

C11H9NO5 — CID 10354033

IUPAC(4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid
SMILESO=C(O)[C@H]1N=C(c2ccccc2)O[C@@H]1C(=O)O
InChIInChI=1S/C11H9NO5/c13-10(14)7-8(11(15)16)17-9(12-7)6-4-2-1-3-5-6/h1-5,7-8H,(H,13,14)(H,15,16)/t7-,8-/m0/s1
InChIKeyNQMLWHIMTXGXOC-YUMQZZPRSA-N
MW235.19 g/mol
LogP0.37
Rot. Bonds3

About (4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid

(4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid (PubChem CID 10354033) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is (4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid
PubChem CID10354033
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name(4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid
SMILESO=C(O)[C@H]1N=C(c2ccccc2)O[C@@H]1C(=O)O
InChIInChI=1S/C11H9NO5/c13-10(14)7-8(11(15)16)17-9(12-7)6-4-2-1-3-5-6/h1-5,7-8H,(H,13,14)(H,15,16)/t7-,8-/m0/s1
InChIKeyNQMLWHIMTXGXOC-YUMQZZPRSA-N
XLogP0.37
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid?
The IUPAC name of (4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid (CID 10354033) is (4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid.
What is the SMILES notation for (4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid?
The canonical SMILES for (4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid is O=C(O)[C@H]1N=C(c2ccccc2)O[C@@H]1C(=O)O.
What is the InChIKey of (4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid?
The InChIKey is NQMLWHIMTXGXOC-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H9NO5/c13-10(14)7-8(11(15)16)17-9(12-7)6-4-2-1-3-5-6/h1-5,7-8H,(H,13,14)(H,15,16)/t7-,8-/m0/s1.
What are the key properties of (4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid?
(4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid has a molecular weight of 235.19 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-phenyl-4,5-dihydro-1,3-oxazole-4,5-dicarboxylic acid is sourced from PubChem (CID 10354033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).