4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid

C10H13F2NO4 — CID 103199052

IUPAC4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCC(C)Cc1nc(C(F)F)c(C(=O)O)o1
InChIInChI=1S/C10H13F2NO4/c1-5(4-16-2)3-6-13-7(9(11)12)8(17-6)10(14)15/h5,9H,3-4H2,1-2H3,(H,14,15)
InChIKeyPNBCBSGHZFUCMH-UHFFFAOYSA-N
MW249.21 g/mol
LogP2.14
Rot. Bonds6

About 4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid

4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 103199052) has the molecular formula C10H13F2NO4 and a molecular weight of 249.21 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid
PubChem CID103199052
Molecular FormulaC10H13F2NO4
Molecular Weight249.21 g/mol
Exact Mass249.08
IUPAC Name4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCC(C)Cc1nc(C(F)F)c(C(=O)O)o1
InChIInChI=1S/C10H13F2NO4/c1-5(4-16-2)3-6-13-7(9(11)12)8(17-6)10(14)15/h5,9H,3-4H2,1-2H3,(H,14,15)
InChIKeyPNBCBSGHZFUCMH-UHFFFAOYSA-N
XLogP2.14
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373709
4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazole-5-carboxylic acid
CID 103198954
dimethyl 2-(3-methoxy-2-methylpropyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953731
methyl 4-tert-butyl-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114370971
ethyl 4-(difluoromethyl)-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylate
CID 103199167
4-propan-2-yl-2-(propan-2-yloxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373631
4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid
CID 114373050
4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198823
4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198970
4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198841
4-(difluoromethyl)-2-(3-propoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198883
2-(4-tert-butylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198975

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid (CID 103199052) is 4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid is COCC(C)Cc1nc(C(F)F)c(C(=O)O)o1.
What is the InChIKey of 4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is PNBCBSGHZFUCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO4/c1-5(4-16-2)3-6-13-7(9(11)12)8(17-6)10(14)15/h5,9H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid?
4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 249.21 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 103199052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).