5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid

C12H13N3O3 — CID 113320504

IUPAC5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid
SMILESN#Cc1ccc(NCC2CCC(C(=O)O)O2)cn1
InChIInChI=1S/C12H13N3O3/c13-5-8-1-2-9(6-14-8)15-7-10-3-4-11(18-10)12(16)17/h1-2,6,10-11,15H,3-4,7H2,(H,16,17)
InChIKeyWAGWSIQGDTXJGQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.00
Rot. Bonds4

About 5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid

5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 113320504) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID113320504
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid
SMILESN#Cc1ccc(NCC2CCC(C(=O)O)O2)cn1
InChIInChI=1S/C12H13N3O3/c13-5-8-1-2-9(6-14-8)15-7-10-3-4-11(18-10)12(16)17/h1-2,6,10-11,15H,3-4,7H2,(H,16,17)
InChIKeyWAGWSIQGDTXJGQ-UHFFFAOYSA-N
XLogP1.00
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid (CID 113320504) is 5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid is N#Cc1ccc(NCC2CCC(C(=O)O)O2)cn1.
What is the InChIKey of 5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is WAGWSIQGDTXJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-5-8-1-2-9(6-14-8)15-7-10-3-4-11(18-10)12(16)17/h1-2,6,10-11,15H,3-4,7H2,(H,16,17).
What are the key properties of 5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid?
5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 113320504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).