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

C12H13N3O3 — CID 66238193

IUPAC4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(c1ccc(C#N)cn1)C1COCC1C(=O)O
InChIInChI=1S/C12H13N3O3/c1-15(10-7-18-6-9(10)12(16)17)11-3-2-8(4-13)5-14-11/h2-3,5,9-10H,6-7H2,1H3,(H,16,17)
InChIKeyXDSZQDWXFKWHNW-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.49
Rot. Bonds3

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

4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid (PubChem CID 66238193) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
PubChem CID66238193
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(c1ccc(C#N)cn1)C1COCC1C(=O)O
InChIInChI=1S/C12H13N3O3/c1-15(10-7-18-6-9(10)12(16)17)11-3-2-8(4-13)5-14-11/h2-3,5,9-10H,6-7H2,1H3,(H,16,17)
InChIKeyXDSZQDWXFKWHNW-UHFFFAOYSA-N
XLogP0.49
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]oxolane-3-carboxylic acid
CID 66235369
4-[(5-cyano-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
CID 103470003
4-[methyl(quinazolin-4-yl)amino]oxolane-3-carboxylic acid
CID 66235767
6-[cyclobutyl(methyl)amino]pyridine-3-carbonitrile
CID 115650122
6-[methyl-(4-methylcyclohexyl)amino]pyridine-3-carbonitrile
CID 60706429
4-(3-chloro-2-cyano-N-methylanilino)oxolane-3-carboxylic acid
CID 66235164
6-[[(1S,2S)-2-ethylcyclohexyl]-methylamino]pyridine-3-carbonitrile
CID 97026085
4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 107882937
4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237001
4-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
CID 66235368
4-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 79595785
4-[(2-cyano-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid
CID 66252252

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid (CID 66238193) is 4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid is CN(c1ccc(C#N)cn1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid?
The InChIKey is XDSZQDWXFKWHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-15(10-7-18-6-9(10)12(16)17)11-3-2-8(4-13)5-14-11/h2-3,5,9-10H,6-7H2,1H3,(H,16,17).
What are the key properties of 4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid?
4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66238193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).