(2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile

C13H23N3O — CID 10082884

IUPAC(2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile
SMILESC[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)CC(C)(C)C
InChIInChI=1S/C13H23N3O/c1-9-5-6-10(8-14)16(9)12(17)11(15)7-13(2,3)4/h9-11H,5-7,15H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyWJGRUXAVRVLPIN-DCAQKATOSA-N
MW237.35 g/mol
LogP1.65
Rot. Bonds2

About (2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile

(2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile (PubChem CID 10082884) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile
PubChem CID10082884
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile
SMILESC[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)CC(C)(C)C
InChIInChI=1S/C13H23N3O/c1-9-5-6-10(8-14)16(9)12(17)11(15)7-13(2,3)4/h9-11H,5-7,15H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyWJGRUXAVRVLPIN-DCAQKATOSA-N
XLogP1.65
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 (2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile (CID 10082884) is (2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile is C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)CC(C)(C)C.
What is the InChIKey of (2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile?
The InChIKey is WJGRUXAVRVLPIN-DCAQKATOSA-N. The full InChI is InChI=1S/C13H23N3O/c1-9-5-6-10(8-14)16(9)12(17)11(15)7-13(2,3)4/h9-11H,5-7,15H2,1-4H3/t9-,10-,11-/m0/s1.
What are the key properties of (2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile?
(2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile has a molecular weight of 237.35 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]-5-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 10082884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).