1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile

C13H23N3O — CID 67011438

IUPAC1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile
SMILESCCC(C)(C)C[C@H](N)C(=O)N1CCCC1C#N
InChIInChI=1S/C13H23N3O/c1-4-13(2,3)8-11(15)12(17)16-7-5-6-10(16)9-14/h10-11H,4-8,15H2,1-3H3/t10?,11-/m0/s1
InChIKeyFJWNHZPSKNXJFY-DTIOYNMSSA-N
MW237.35 g/mol
LogP1.65
Rot. Bonds4

About 1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile

1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile (PubChem CID 67011438) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile
PubChem CID67011438
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile
SMILESCCC(C)(C)C[C@H](N)C(=O)N1CCCC1C#N
InChIInChI=1S/C13H23N3O/c1-4-13(2,3)8-11(15)12(17)16-7-5-6-10(16)9-14/h10-11H,4-8,15H2,1-3H3/t10?,11-/m0/s1
InChIKeyFJWNHZPSKNXJFY-DTIOYNMSSA-N
XLogP1.65
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile (CID 67011438) is 1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile is CCC(C)(C)C[C@H](N)C(=O)N1CCCC1C#N.
What is the InChIKey of 1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is FJWNHZPSKNXJFY-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-13(2,3)8-11(15)12(17)16-7-5-6-10(16)9-14/h10-11H,4-8,15H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile?
1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 237.35 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4,4-dimethylhexanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 67011438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).