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

C16H14N4OS — CID 98401711

IUPAC(1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#C[C@@]12[C@@H](Cc3ccccc3)[C@@]1(C#N)C(N)=N[C@]21OCCS1
InChIInChI=1S/C16H14N4OS/c17-9-14-12(8-11-4-2-1-3-5-11)15(14,10-18)16(20-13(14)19)21-6-7-22-16/h1-5,12H,6-8H2,(H2,19,20)/t12-,14-,15+,16-/m0/s1
InChIKeyYIISYQKFFXJCTR-HNKHHVNMSA-N
MW310.38 g/mol
LogP1.67
Rot. Bonds2

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

(1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 98401711) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is (1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID98401711
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name(1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#C[C@@]12[C@@H](Cc3ccccc3)[C@@]1(C#N)C(N)=N[C@]21OCCS1
InChIInChI=1S/C16H14N4OS/c17-9-14-12(8-11-4-2-1-3-5-11)15(14,10-18)16(20-13(14)19)21-6-7-22-16/h1-5,12H,6-8H2,(H2,19,20)/t12-,14-,15+,16-/m0/s1
InChIKeyYIISYQKFFXJCTR-HNKHHVNMSA-N
XLogP1.67
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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,2R,5'R,6'S)-2'-amino-6'-(2-chlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607386
(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
(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,5'R,6'R)-2'-amino-6'-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7343860
(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,6R)-2-amino-4,4-dimethoxy-6-phenyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127431
(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,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
2-amino-4,4-dimethoxy-6-pyridin-2-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359193
(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

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 98401711) is (1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for (1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is N#C[C@@]12[C@@H](Cc3ccccc3)[C@@]1(C#N)C(N)=N[C@]21OCCS1.
What is the InChIKey of (1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is YIISYQKFFXJCTR-HNKHHVNMSA-N. The full InChI is InChI=1S/C16H14N4OS/c17-9-14-12(8-11-4-2-1-3-5-11)15(14,10-18)16(20-13(14)19)21-6-7-22-16/h1-5,12H,6-8H2,(H2,19,20)/t12-,14-,15+,16-/m0/s1.
What are the key properties of (1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 310.38 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,5'R,6'S)-2'-amino-6'-benzylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 98401711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).