4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid

C15H19N3O3 — CID 81060905

IUPAC4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(c1cc(C)nc(C)c1C#N)C1COCC1C(=O)O
InChIInChI=1S/C15H19N3O3/c1-4-18(14-8-21-7-12(14)15(19)20)13-5-9(2)17-10(3)11(13)6-16/h5,12,14H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyLFPWOJCDGUFZPW-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.50
Rot. Bonds4

About 4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid

4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid (PubChem CID 81060905) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid
PubChem CID81060905
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(c1cc(C)nc(C)c1C#N)C1COCC1C(=O)O
InChIInChI=1S/C15H19N3O3/c1-4-18(14-8-21-7-12(14)15(19)20)13-5-9(2)17-10(3)11(13)6-16/h5,12,14H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyLFPWOJCDGUFZPW-UHFFFAOYSA-N
XLogP1.50
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid (CID 81060905) is 4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid is CCN(c1cc(C)nc(C)c1C#N)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is LFPWOJCDGUFZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-18(14-8-21-7-12(14)15(19)20)13-5-9(2)17-10(3)11(13)6-16/h5,12,14H,4,7-8H2,1-3H3,(H,19,20).
What are the key properties of 4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid?
4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-2,6-dimethyl-4-pyridinyl)-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 81060905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).