(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C15H21N4O2+ — CID 8609451

IUPAC(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCC(C)C[C@@]1(C)[C@]2(C#N)C(N)=[NH+][C@@]3(OC[C@@H](C)O3)[C@]12C#N
InChIInChI=1S/C15H20N4O2/c1-9(2)5-12(4)13(7-16)11(18)19-15(14(12,13)8-17)20-6-10(3)21-15/h9-10H,5-6H2,1-4H3,(H2,18,19)/p+1/t10-,12+,13+,14-,15-/m1/s1
InChIKeyVAXYYWCZIYKMAK-BGNCJLHMSA-O
MW289.36 g/mol
LogP-0.39
Rot. Bonds2

About (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 8609451) has the molecular formula C15H21N4O2+ and a molecular weight of 289.36 g/mol. Its IUPAC name is (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID8609451
Molecular FormulaC15H21N4O2+
Molecular Weight289.36 g/mol
Exact Mass289.17
IUPAC Name(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCC(C)C[C@@]1(C)[C@]2(C#N)C(N)=[NH+][C@@]3(OC[C@@H](C)O3)[C@]12C#N
InChIInChI=1S/C15H20N4O2/c1-9(2)5-12(4)13(7-16)11(18)19-15(14(12,13)8-17)20-6-10(3)21-15/h9-10H,5-6H2,1-4H3,(H2,18,19)/p+1/t10-,12+,13+,14-,15-/m1/s1
InChIKeyVAXYYWCZIYKMAK-BGNCJLHMSA-O
XLogP-0.39
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 8609451) is (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is CC(C)C[C@@]1(C)[C@]2(C#N)C(N)=[NH+][C@@]3(OC[C@@H](C)O3)[C@]12C#N.
What is the InChIKey of (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is VAXYYWCZIYKMAK-BGNCJLHMSA-O. The full InChI is InChI=1S/C15H20N4O2/c1-9(2)5-12(4)13(7-16)11(18)19-15(14(12,13)8-17)20-6-10(3)21-15/h9-10H,5-6H2,1-4H3,(H2,18,19)/p+1/t10-,12+,13+,14-,15-/m1/s1.
What are the key properties of (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 289.36 g/mol, XLogP of -0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8609451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).