(4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid

C12H10F3NO4 — CID 53377477

IUPAC(4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESCOc1ccc(C2=N[C@H](C(=O)O)CO2)cc1C(F)(F)F
InChIInChI=1S/C12H10F3NO4/c1-19-9-3-2-6(4-7(9)12(13,14)15)10-16-8(5-20-10)11(17)18/h2-4,8H,5H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyAMEFZXXUUVZTEP-QMMMGPOBSA-N
MW289.21 g/mol
LogP1.94
Rot. Bonds3

About (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid

(4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 53377477) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID53377477
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name(4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESCOc1ccc(C2=N[C@H](C(=O)O)CO2)cc1C(F)(F)F
InChIInChI=1S/C12H10F3NO4/c1-19-9-3-2-6(4-7(9)12(13,14)15)10-16-8(5-20-10)11(17)18/h2-4,8H,5H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyAMEFZXXUUVZTEP-QMMMGPOBSA-N
XLogP1.94
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 53377477) is (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is COc1ccc(C2=N[C@H](C(=O)O)CO2)cc1C(F)(F)F.
What is the InChIKey of (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is AMEFZXXUUVZTEP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H10F3NO4/c1-19-9-3-2-6(4-7(9)12(13,14)15)10-16-8(5-20-10)11(17)18/h2-4,8H,5H2,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
(4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 289.21 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-methoxy-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 53377477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).