4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide

C13H22N2O3 — CID 123426660

IUPAC4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide
SMILESCC(C)=C(C)C(=O)NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C13H22N2O3/c1-9(2)10(3)11(16)15-8-13(12(14)17)4-6-18-7-5-13/h4-8H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyWQMLUAHDWQLGIR-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.74
Rot. Bonds4

About 4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide

4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide (PubChem CID 123426660) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide
PubChem CID123426660
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide
SMILESCC(C)=C(C)C(=O)NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C13H22N2O3/c1-9(2)10(3)11(16)15-8-13(12(14)17)4-6-18-7-5-13/h4-8H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyWQMLUAHDWQLGIR-UHFFFAOYSA-N
XLogP0.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide?
The IUPAC name of 4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide (CID 123426660) is 4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide is CC(C)=C(C)C(=O)NCC1(C(N)=O)CCOCC1.
What is the InChIKey of 4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide?
The InChIKey is WQMLUAHDWQLGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(2)10(3)11(16)15-8-13(12(14)17)4-6-18-7-5-13/h4-8H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of 4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide?
4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylbut-2-enoylamino)methyl]oxane-4-carboxamide is sourced from PubChem (CID 123426660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).