2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C13H20N2O — CID 59877278

IUPAC2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@H](C(=O)N1C(C#N)CC2CC21)C(C)(C)C
InChIInChI=1S/C13H20N2O/c1-8(13(2,3)4)12(16)15-10(7-14)5-9-6-11(9)15/h8-11H,5-6H2,1-4H3/t8-,9?,10?,11?/m1/s1
InChIKeyAMVBWOYKIMSQAG-XUHYKBHQSA-N
MW220.32 g/mol
LogP2.18
Rot. Bonds1

About 2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 59877278) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID59877278
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@H](C(=O)N1C(C#N)CC2CC21)C(C)(C)C
InChIInChI=1S/C13H20N2O/c1-8(13(2,3)4)12(16)15-10(7-14)5-9-6-11(9)15/h8-11H,5-6H2,1-4H3/t8-,9?,10?,11?/m1/s1
InChIKeyAMVBWOYKIMSQAG-XUHYKBHQSA-N
XLogP2.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of 2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 59877278) is 2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for 2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for 2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C[C@H](C(=O)N1C(C#N)CC2CC21)C(C)(C)C.
What is the InChIKey of 2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is AMVBWOYKIMSQAG-XUHYKBHQSA-N. The full InChI is InChI=1S/C13H20N2O/c1-8(13(2,3)4)12(16)15-10(7-14)5-9-6-11(9)15/h8-11H,5-6H2,1-4H3/t8-,9?,10?,11?/m1/s1.
What are the key properties of 2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 220.32 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,3,3-trimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 59877278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).