(1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C17H24N4OS — CID 8607855

IUPAC(1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCCCCC1(CCCC)[C@@]2(C#N)[C@@]3(N=C(N)[C@@]12C#N)OCCS3
InChIInChI=1S/C17H24N4OS/c1-3-5-7-14(8-6-4-2)15(11-18)13(20)21-17(16(14,15)12-19)22-9-10-23-17/h3-10H2,1-2H3,(H2,20,21)/t15-,16+,17+/m0/s1
InChIKeyZCFKKSNYNSGOAQ-GVDBMIGSSA-N
MW332.47 g/mol
LogP3.17
Rot. Bonds6

About (1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

(1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 8607855) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is (1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID8607855
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name(1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCCCCC1(CCCC)[C@@]2(C#N)[C@@]3(N=C(N)[C@@]12C#N)OCCS3
InChIInChI=1S/C17H24N4OS/c1-3-5-7-14(8-6-4-2)15(11-18)13(20)21-17(16(14,15)12-19)22-9-10-23-17/h3-10H2,1-2H3,(H2,20,21)/t15-,16+,17+/m0/s1
InChIKeyZCFKKSNYNSGOAQ-GVDBMIGSSA-N
XLogP3.17
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile with MolForge

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Related Compounds

(1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607794
(1S,5R)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608874
(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
(1S,5R,6R)-2-amino-6-butyl-4,4-diethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610227
(1R,5S)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608878
(1'S,2R,5'R,6'R)-2'-amino-6'-(4-ethoxyphenyl)spiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7352990
(1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607368
(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
(1'S,2R,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607390
4-butyloxane-4-carbonitrile
CID 65392922
CID 8608188
CID 8608188
CID 8608165
CID 8608165

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 8607855) is (1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for (1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is CCCCC1(CCCC)[C@@]2(C#N)[C@@]3(N=C(N)[C@@]12C#N)OCCS3.
What is the InChIKey of (1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is ZCFKKSNYNSGOAQ-GVDBMIGSSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-3-5-7-14(8-6-4-2)15(11-18)13(20)21-17(16(14,15)12-19)22-9-10-23-17/h3-10H2,1-2H3,(H2,20,21)/t15-,16+,17+/m0/s1.
What are the key properties of (1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 332.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8607855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).