[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate

C16H18N2O4 — CID 3610817

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate
SMILESCC1CN(C(=O)COC(=O)c2ccc(C#N)cc2)CC(C)O1
InChIInChI=1S/C16H18N2O4/c1-11-8-18(9-12(2)22-11)15(19)10-21-16(20)14-5-3-13(7-17)4-6-14/h3-6,11-12H,8-10H2,1-2H3
InChIKeyVURZKHUKAAYDHC-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.35
Rot. Bonds3

About [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 3610817) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate
PubChem CID3610817
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate
SMILESCC1CN(C(=O)COC(=O)c2ccc(C#N)cc2)CC(C)O1
InChIInChI=1S/C16H18N2O4/c1-11-8-18(9-12(2)22-11)15(19)10-21-16(20)14-5-3-13(7-17)4-6-14/h3-6,11-12H,8-10H2,1-2H3
InChIKeyVURZKHUKAAYDHC-UHFFFAOYSA-N
XLogP1.35
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate (CID 3610817) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate is CC1CN(C(=O)COC(=O)c2ccc(C#N)cc2)CC(C)O1.
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is VURZKHUKAAYDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11-8-18(9-12(2)22-11)15(19)10-21-16(20)14-5-3-13(7-17)4-6-14/h3-6,11-12H,8-10H2,1-2H3.
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate?
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 302.33 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 3610817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).