4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid

C13H15F2NO3 — CID 66235385

IUPAC4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1ccc(F)cc1F)C1COCC1C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-16(12-7-19-6-10(12)13(17)18)5-8-2-3-9(14)4-11(8)15/h2-4,10,12H,5-7H2,1H3,(H,17,18)
InChIKeyXDGQYSQSLHCHOO-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.50
Rot. Bonds4

About 4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66235385) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66235385
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1ccc(F)cc1F)C1COCC1C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-16(12-7-19-6-10(12)13(17)18)5-8-2-3-9(14)4-11(8)15/h2-4,10,12H,5-7H2,1H3,(H,17,18)
InChIKeyXDGQYSQSLHCHOO-UHFFFAOYSA-N
XLogP1.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237001
4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236601
4-[(5-carbamoyl-2-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236839
4-[(2-chlorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237823
N-[(2,4-difluorophenyl)methyl]-N-methyl-4-(methylamino)oxolane-3-carboxamide
CID 66266798
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113
4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66265714
4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 107882937
4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236437
4-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 79595785
4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237650
4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid
CID 66236573

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid (CID 66235385) is 4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid is CN(Cc1ccc(F)cc1F)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is XDGQYSQSLHCHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-16(12-7-19-6-10(12)13(17)18)5-8-2-3-9(14)4-11(8)15/h2-4,10,12H,5-7H2,1H3,(H,17,18).
What are the key properties of 4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 271.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66235385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).