(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

C12H14N4O2 — CID 8608246

IUPAC(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
SMILESCCC[C@@H]1[C@]2(C#N)C(N)=NC3(OCCO3)[C@]12C#N
InChIInChI=1S/C12H14N4O2/c1-2-3-8-10(6-13)9(15)16-12(11(8,10)7-14)17-4-5-18-12/h8H,2-5H2,1H3,(H2,15,16)/t8-,10-,11-/m1/s1
InChIKeyXLMKGMGRQGLRFD-FBIMIBRVSA-N
MW246.27 g/mol
LogP0.51
Rot. Bonds2

About (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

(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 (PubChem CID 8608246) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8608246
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(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
SMILESCCC[C@@H]1[C@]2(C#N)C(N)=NC3(OCCO3)[C@]12C#N
InChIInChI=1S/C12H14N4O2/c1-2-3-8-10(6-13)9(15)16-12(11(8,10)7-14)17-4-5-18-12/h8H,2-5H2,1H3,(H2,15,16)/t8-,10-,11-/m1/s1
InChIKeyXLMKGMGRQGLRFD-FBIMIBRVSA-N
XLogP0.51
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608732
(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
(1'S,5'S,6'R)-2'-amino-6'-(4-methylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 99736753
(1'S,5'R,6'S)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8023155
(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
(1'R,5'R,6'R)-2'-amino-6'-(4-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 98067380
(1'S,5'R,6'R)-2'-amino-6'-(furan-2-yl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7335249
(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
(1'S,5'R,6'S)-2'-amino-6'-(3,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7127497
(1'R,5'R,6'S)-2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 98066405
2'-amino-6'-(3-chlorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3354288

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@H]1[C@]2(C#N)C(N)=NC3(OCCO3)[C@]12C#N.
What is the InChIKey of (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?
The InChIKey is XLMKGMGRQGLRFD-FBIMIBRVSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-2-3-8-10(6-13)9(15)16-12(11(8,10)7-14)17-4-5-18-12/h8H,2-5H2,1H3,(H2,15,16)/t8-,10-,11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 246.27 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8608246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).