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

C18H19N4O2+ — CID 8609542

IUPAC(1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESC[C@H]1CO[C@@]2([NH+]=C(N)[C@@]3(C#N)[C@](C)(Cc4ccccc4)[C@@]23C#N)O1
InChIInChI=1S/C18H18N4O2/c1-12-9-23-18(24-12)17(11-20)15(2,8-13-6-4-3-5-7-13)16(17,10-19)14(21)22-18/h3-7,12H,8-9H2,1-2H3,(H2,21,22)/p+1/t12-,15-,16-,17+,18+/m0/s1
InChIKeyOBABZBTWUXRBBT-VDMKFOLZSA-O
MW323.38 g/mol
LogP-0.19
Rot. Bonds2

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

(1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 8609542) has the molecular formula C18H19N4O2+ and a molecular weight of 323.38 g/mol. Its IUPAC name is (1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID8609542
Molecular FormulaC18H19N4O2+
Molecular Weight323.38 g/mol
Exact Mass323.15
IUPAC Name(1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESC[C@H]1CO[C@@]2([NH+]=C(N)[C@@]3(C#N)[C@](C)(Cc4ccccc4)[C@@]23C#N)O1
InChIInChI=1S/C18H18N4O2/c1-12-9-23-18(24-12)17(11-20)15(2,8-13-6-4-3-5-7-13)16(17,10-19)14(21)22-18/h3-7,12H,8-9H2,1-2H3,(H2,21,22)/p+1/t12-,15-,16-,17+,18+/m0/s1
InChIKeyOBABZBTWUXRBBT-VDMKFOLZSA-O
XLogP-0.19
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[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,2R,4R,5'R)-2'-amino-6',6'-dibenzyl-4-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609513
(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(4-phenylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609867
(1'S,2S,4R,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609548
CID 8609975
CID 8609975
(1'S,2R,4S,5'R,6'R)-2'-amino-6'-ethyl-6'-(4-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609828
CID 8609946
CID 8609946
(1'S,5'R)-2'-amino-6',6'-dibenzylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608396
3-benzyl-3-methyloxiran-2-amine
CID 130712281
(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609452
(1'S,5'R,6'S)-2'-amino-6'-(4-fluorophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608495
(1'S,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)-6'-ethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608554
2,2-dibenzyl-3,4-dimethyloxetan-3-amine
CID 169032077

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 8609542) is (1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[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,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is C[C@H]1CO[C@@]2([NH+]=C(N)[C@@]3(C#N)[C@](C)(Cc4ccccc4)[C@@]23C#N)O1.
What is the InChIKey of (1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is OBABZBTWUXRBBT-VDMKFOLZSA-O. The full InChI is InChI=1S/C18H18N4O2/c1-12-9-23-18(24-12)17(11-20)15(2,8-13-6-4-3-5-7-13)16(17,10-19)14(21)22-18/h3-7,12H,8-9H2,1-2H3,(H2,21,22)/p+1/t12-,15-,16-,17+,18+/m0/s1.
What are the key properties of (1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 323.38 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,4S,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8609542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).