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

C12H21N3O — CID 11053284

IUPAC(2S)-1-[2-(pentylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCCCCCNCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C12H21N3O/c1-2-3-4-7-14-10-12(16)15-8-5-6-11(15)9-13/h11,14H,2-8,10H2,1H3/t11-/m0/s1
InChIKeySUOOBWPJJSTVIX-NSHDSACASA-N
MW223.32 g/mol
LogP1.28
Rot. Bonds6

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

(2S)-1-[2-(pentylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11053284) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-1-[2-(pentylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-(pentylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID11053284
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(2S)-1-[2-(pentylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCCCCCNCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C12H21N3O/c1-2-3-4-7-14-10-12(16)15-8-5-6-11(15)9-13/h11,14H,2-8,10H2,1H3/t11-/m0/s1
InChIKeySUOOBWPJJSTVIX-NSHDSACASA-N
XLogP1.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.28
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-(pentylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-(pentylamino)acetyl]pyrrolidine-2-carbonitrile (CID 11053284) is (2S)-1-[2-(pentylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-(pentylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-(pentylamino)acetyl]pyrrolidine-2-carbonitrile is CCCCCNCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-(pentylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is SUOOBWPJJSTVIX-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-3-4-7-14-10-12(16)15-8-5-6-11(15)9-13/h11,14H,2-8,10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-[2-(pentylamino)acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-(pentylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 223.32 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(pentylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11053284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).