4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid

C14H15FN2O3 — CID 66237001

IUPAC4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1cc(F)ccc1C#N)C1COCC1C(=O)O
InChIInChI=1S/C14H15FN2O3/c1-17(13-8-20-7-12(13)14(18)19)6-10-4-11(15)3-2-9(10)5-16/h2-4,12-13H,6-8H2,1H3,(H,18,19)
InChIKeyCAKDQPARRDHWNE-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.23
Rot. Bonds4

About 4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66237001) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66237001
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1cc(F)ccc1C#N)C1COCC1C(=O)O
InChIInChI=1S/C14H15FN2O3/c1-17(13-8-20-7-12(13)14(18)19)6-10-4-11(15)3-2-9(10)5-16/h2-4,12-13H,6-8H2,1H3,(H,18,19)
InChIKeyCAKDQPARRDHWNE-UHFFFAOYSA-N
XLogP1.23
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid (CID 66237001) is 4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid is CN(Cc1cc(F)ccc1C#N)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is CAKDQPARRDHWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-17(13-8-20-7-12(13)14(18)19)6-10-4-11(15)3-2-9(10)5-16/h2-4,12-13H,6-8H2,1H3,(H,18,19).
What are the key properties of 4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 278.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66237001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).