(4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile

C12H21N2O2+ — CID 7127104

IUPAC(4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile
SMILESCC1(C)C[C@](C#N)([NH+]2CCOCC2)CCO1
InChIInChI=1S/C12H20N2O2/c1-11(2)9-12(10-13,3-6-16-11)14-4-7-15-8-5-14/h3-9H2,1-2H3/p+1/t12-/m1/s1
InChIKeyABPKAJAVAVNAQC-GFCCVEGCSA-O
MW225.31 g/mol
LogP-0.25
Rot. Bonds1

About (4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile

(4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile (PubChem CID 7127104) has the molecular formula C12H21N2O2+ and a molecular weight of 225.31 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile
PubChem CID7127104
Molecular FormulaC12H21N2O2+
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Name(4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile
SMILESCC1(C)C[C@](C#N)([NH+]2CCOCC2)CCO1
InChIInChI=1S/C12H20N2O2/c1-11(2)9-12(10-13,3-6-16-11)14-4-7-15-8-5-14/h3-9H2,1-2H3/p+1/t12-/m1/s1
InChIKeyABPKAJAVAVNAQC-GFCCVEGCSA-O
XLogP-0.25
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile?
The IUPAC name of (4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile (CID 7127104) is (4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile.
What is the SMILES notation for (4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile?
The canonical SMILES for (4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile is CC1(C)C[C@](C#N)([NH+]2CCOCC2)CCO1.
What is the InChIKey of (4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile?
The InChIKey is ABPKAJAVAVNAQC-GFCCVEGCSA-O. The full InChI is InChI=1S/C12H20N2O2/c1-11(2)9-12(10-13,3-6-16-11)14-4-7-15-8-5-14/h3-9H2,1-2H3/p+1/t12-/m1/s1.
What are the key properties of (4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile?
(4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile has a molecular weight of 225.31 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile is sourced from PubChem (CID 7127104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).