(4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid

C10H7F2NO3 — CID 53377459

IUPAC(4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)[C@@H]1COC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C10H7F2NO3/c11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h1-3,8H,4H2,(H,14,15)/t8-/m0/s1
InChIKeyVBKTYCJITIKMDK-QMMMGPOBSA-N
MW227.17 g/mol
LogP1.19
Rot. Bonds2

About (4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid

(4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 53377459) has the molecular formula C10H7F2NO3 and a molecular weight of 227.17 g/mol. Its IUPAC name is (4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID53377459
Molecular FormulaC10H7F2NO3
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name(4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)[C@@H]1COC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C10H7F2NO3/c11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h1-3,8H,4H2,(H,14,15)/t8-/m0/s1
InChIKeyVBKTYCJITIKMDK-QMMMGPOBSA-N
XLogP1.19
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 53377459) is (4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid is O=C(O)[C@@H]1COC(c2ccc(F)cc2F)=N1.
What is the InChIKey of (4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is VBKTYCJITIKMDK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H7F2NO3/c11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h1-3,8H,4H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
(4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 227.17 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 53377459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).