4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide

C13H20N2O4 — CID 104708983

IUPAC4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide
SMILESCOC1(CNC(=O)C2(C#N)CCOCC2)CCOC1
InChIInChI=1S/C13H20N2O4/c1-17-13(4-7-19-10-13)9-15-11(16)12(8-14)2-5-18-6-3-12/h2-7,9-10H2,1H3,(H,15,16)
InChIKeyLOXYHNKZEFSPDP-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.23
Rot. Bonds4

About 4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide

4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide (PubChem CID 104708983) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide
PubChem CID104708983
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide
SMILESCOC1(CNC(=O)C2(C#N)CCOCC2)CCOC1
InChIInChI=1S/C13H20N2O4/c1-17-13(4-7-19-10-13)9-15-11(16)12(8-14)2-5-18-6-3-12/h2-7,9-10H2,1H3,(H,15,16)
InChIKeyLOXYHNKZEFSPDP-UHFFFAOYSA-N
XLogP0.23
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide (CID 104708983) is 4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide is COC1(CNC(=O)C2(C#N)CCOCC2)CCOC1.
What is the InChIKey of 4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide?
The InChIKey is LOXYHNKZEFSPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-17-13(4-7-19-10-13)9-15-11(16)12(8-14)2-5-18-6-3-12/h2-7,9-10H2,1H3,(H,15,16).
What are the key properties of 4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide?
4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide has a molecular weight of 268.31 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3-methoxyoxolan-3-yl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 104708983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).