(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile

C12H20N2O — CID 11287249

IUPAC(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile
SMILESC[C@H](C(=O)N1CCC[C@H]1C#N)C(C)(C)C
InChIInChI=1S/C12H20N2O/c1-9(12(2,3)4)11(15)14-7-5-6-10(14)8-13/h9-10H,5-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyWYXARGGPHYRJGM-ZJUUUORDSA-N
MW208.30 g/mol
LogP2.18
Rot. Bonds1

About (2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 11287249) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is (2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile
PubChem CID11287249
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile
SMILESC[C@H](C(=O)N1CCC[C@H]1C#N)C(C)(C)C
InChIInChI=1S/C12H20N2O/c1-9(12(2,3)4)11(15)14-7-5-6-10(14)8-13/h9-10H,5-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyWYXARGGPHYRJGM-ZJUUUORDSA-N
XLogP2.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile (CID 11287249) is (2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile is C[C@H](C(=O)N1CCC[C@H]1C#N)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is WYXARGGPHYRJGM-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20N2O/c1-9(12(2,3)4)11(15)14-7-5-6-10(14)8-13/h9-10H,5-7H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 208.30 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 (2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11287249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).