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

C13H17N4O2+ — CID 8608259

IUPAC(1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCCCC[C@H]1[C@]2(C#N)C(N)=[NH+]C3(OCCO3)[C@]12C#N
InChIInChI=1S/C13H16N4O2/c1-2-3-4-9-11(7-14)10(16)17-13(12(9,11)8-15)18-5-6-19-13/h9H,2-6H2,1H3,(H2,16,17)/p+1/t9-,11+,12+/m0/s1
InChIKeyKXKUHFVKICEWJM-MVWJERBFSA-O
MW261.30 g/mol
LogP-1.02
Rot. Bonds3

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

(1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 8608259) has the molecular formula C13H17N4O2+ and a molecular weight of 261.30 g/mol. Its IUPAC name is (1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID8608259
Molecular FormulaC13H17N4O2+
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name(1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCCCC[C@H]1[C@]2(C#N)C(N)=[NH+]C3(OCCO3)[C@]12C#N
InChIInChI=1S/C13H16N4O2/c1-2-3-4-9-11(7-14)10(16)17-13(12(9,11)8-15)18-5-6-19-13/h9H,2-6H2,1H3,(H2,16,17)/p+1/t9-,11+,12+/m0/s1
InChIKeyKXKUHFVKICEWJM-MVWJERBFSA-O
XLogP-1.02
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1'S,5'R,6'R)-2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7099615
(1'S,5'R,6'R)-2'-amino-6'-propylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608246
(1'S,5'R,6'R)-2'-amino-6'-(2,3,4-trimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7127486
(1'S,5'R,6'R)-2'-amino-6'-(2,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7319542
(1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608317
(1'S,2R,5'R,6'R)-2'-amino-6'-hexylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607334
(1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
CID 7460646
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-pentyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608749
(1S,5R,6S)-2-amino-4,4-dimethoxy-6-pentyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608755
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608732
(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610107
(3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile
CID 6920967

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 8608259) is (1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for (1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is CCCC[C@H]1[C@]2(C#N)C(N)=[NH+]C3(OCCO3)[C@]12C#N.
What is the InChIKey of (1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is KXKUHFVKICEWJM-MVWJERBFSA-O. The full InChI is InChI=1S/C13H16N4O2/c1-2-3-4-9-11(7-14)10(16)17-13(12(9,11)8-15)18-5-6-19-13/h9H,2-6H2,1H3,(H2,16,17)/p+1/t9-,11+,12+/m0/s1.
What are the key properties of (1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 261.30 g/mol, XLogP of -1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8608259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).