2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C13H21N3O3S — CID 21339046

IUPAC2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)(C)S(=O)(=O)CC(N)C(=O)N1C(C#N)CC2CC21
InChIInChI=1S/C13H21N3O3S/c1-13(2,3)20(18,19)7-10(15)12(17)16-9(6-14)4-8-5-11(8)16/h8-11H,4-5,7,15H2,1-3H3
InChIKeyWXCJXKIURJIMGX-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.04
Rot. Bonds3

About 2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile

2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 21339046) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID21339046
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC(C)(C)S(=O)(=O)CC(N)C(=O)N1C(C#N)CC2CC21
InChIInChI=1S/C13H21N3O3S/c1-13(2,3)20(18,19)7-10(15)12(17)16-9(6-14)4-8-5-11(8)16/h8-11H,4-5,7,15H2,1-3H3
InChIKeyWXCJXKIURJIMGX-UHFFFAOYSA-N
XLogP0.04
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile 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

(1S,3S,5S)-2-[(2S)-2-aminopropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 170354568
(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 176757759
CID 59858135
CID 59858135
(1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 58364482
(1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 147249657
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 66896083
(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethyl-5-hydroxyhex-5-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 138749481
2-[2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 74410317
(3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70799618
(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71568805
(1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile
CID 146714882
2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 161004575

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of 2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 21339046) is 2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for 2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for 2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC(C)(C)S(=O)(=O)CC(N)C(=O)N1C(C#N)CC2CC21.
What is the InChIKey of 2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is WXCJXKIURJIMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-13(2,3)20(18,19)7-10(15)12(17)16-9(6-14)4-8-5-11(8)16/h8-11H,4-5,7,15H2,1-3H3.
What are the key properties of 2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 299.40 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 21339046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).