2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide

C14H24N2O3 — CID 22851142

IUPAC2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[C@H]1C[C@@H](CC#N)OC(C)(C)O1
InChIInChI=1S/C14H24N2O3/c1-5-16(6-2)13(17)10-12-9-11(7-8-15)18-14(3,4)19-12/h11-12H,5-7,9-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyPEHACFTZLJNDGB-VXGBXAGGSA-N
MW268.36 g/mol
LogP2.07
Rot. Bonds5

About 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide

2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide (PubChem CID 22851142) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide
PubChem CID22851142
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[C@H]1C[C@@H](CC#N)OC(C)(C)O1
InChIInChI=1S/C14H24N2O3/c1-5-16(6-2)13(17)10-12-9-11(7-8-15)18-14(3,4)19-12/h11-12H,5-7,9-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyPEHACFTZLJNDGB-VXGBXAGGSA-N
XLogP2.07
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide (CID 22851142) is 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide is CCN(CC)C(=O)C[C@H]1C[C@@H](CC#N)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide?
The InChIKey is PEHACFTZLJNDGB-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-5-16(6-2)13(17)10-12-9-11(7-8-15)18-14(3,4)19-12/h11-12H,5-7,9-10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide?
2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide has a molecular weight of 268.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-diethylacetamide is sourced from PubChem (CID 22851142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).