(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile

C11H19N3O — CID 11085063

IUPAC(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCCCCNCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C11H19N3O/c1-2-3-6-13-9-11(15)14-7-4-5-10(14)8-12/h10,13H,2-7,9H2,1H3/t10-/m0/s1
InChIKeyBBMWHJNTMRLGAZ-JTQLQIEISA-N
MW209.29 g/mol
LogP0.89
Rot. Bonds5

About (2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11085063) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is (2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID11085063
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCCCCNCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C11H19N3O/c1-2-3-6-13-9-11(15)14-7-4-5-10(14)8-12/h10,13H,2-7,9H2,1H3/t10-/m0/s1
InChIKeyBBMWHJNTMRLGAZ-JTQLQIEISA-N
XLogP0.89
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile (CID 11085063) is (2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile is CCCCNCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is BBMWHJNTMRLGAZ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19N3O/c1-2-3-6-13-9-11(15)14-7-4-5-10(14)8-12/h10,13H,2-7,9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 209.29 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11085063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).