4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid

C14H17F2NO3 — CID 116789972

IUPAC4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(CC(F)(F)c1ccccc1)C1COCC1C(=O)O
InChIInChI=1S/C14H17F2NO3/c1-17(12-8-20-7-11(12)13(18)19)9-14(15,16)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,18,19)
InChIKeyUSMGTWPOKYXECD-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.81
Rot. Bonds5

About 4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid

4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid (PubChem CID 116789972) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid
PubChem CID116789972
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(CC(F)(F)c1ccccc1)C1COCC1C(=O)O
InChIInChI=1S/C14H17F2NO3/c1-17(12-8-20-7-11(12)13(18)19)9-14(15,16)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,18,19)
InChIKeyUSMGTWPOKYXECD-UHFFFAOYSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[methyl(3-phenylpropyl)amino]oxolane-3-carboxylic acid
CID 66235785
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
4-[(2-chlorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237823
4-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]oxolane-3-carboxylic acid
CID 79229653
4-[N-ethyl-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid
CID 66246049
4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid
CID 104768941
4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid
CID 66267848
4-[methyl-[(4-methylcyclohexyl)methyl]amino]oxolane-3-carboxylic acid
CID 66266491
4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]oxolane-3-carboxylic acid
CID 66235369
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113
4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66235385
4-[methyl(oxolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 66238015

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid (CID 116789972) is 4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid is CN(CC(F)(F)c1ccccc1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid?
The InChIKey is USMGTWPOKYXECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-17(12-8-20-7-11(12)13(18)19)9-14(15,16)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,18,19).
What are the key properties of 4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid?
4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid has a molecular weight of 285.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 116789972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).