[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C13H18N2O5 — CID 18777581

IUPAC[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(C)C(C)(C#N)NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C13H18N2O5/c1-9(2)13(3,8-14)15-11(16)7-20-12(17)10-6-18-4-5-19-10/h6,9H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyYBDCMUITGHAZBY-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.47
Rot. Bonds5

About [2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 18777581) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is [2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID18777581
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(C)C(C)(C#N)NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C13H18N2O5/c1-9(2)13(3,8-14)15-11(16)7-20-12(17)10-6-18-4-5-19-10/h6,9H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyYBDCMUITGHAZBY-UHFFFAOYSA-N
XLogP0.47
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 18777581) is [2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CC(C)C(C)(C#N)NC(=O)COC(=O)C1=COCCO1.
What is the InChIKey of [2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is YBDCMUITGHAZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-9(2)13(3,8-14)15-11(16)7-20-12(17)10-6-18-4-5-19-10/h6,9H,4-5,7H2,1-3H3,(H,15,16).
What are the key properties of [2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 18777581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).