Isoleucyl-cyano-pyrrolidine

C11H19N3O — CID 10285885

IUPAC2-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-1-carbonitrile
SMILESCC[C@H](C)[C@@H](C(=O)C1CCCN1C#N)N
InChIInChI=1S/C11H19N3O/c1-3-8(2)10(13)11(15)9-5-4-6-14(9)7-12/h8-10H,3-6,13H2,1-2H3/t8-,9?,10-/m0/s1
InChIKeyAOFTVKLTJLMFLW-SMILAEQMSA-N
MW209.29 g/mol
LogP1.60
Rot. Bonds4

About Isoleucyl-cyano-pyrrolidine

Isoleucyl-cyano-pyrrolidine (PubChem CID 10285885) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound NameIsoleucyl-cyano-pyrrolidine
PubChem CID10285885
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name2-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-1-carbonitrile
SMILESCC[C@H](C)[C@@H](C(=O)C1CCCN1C#N)N
InChIInChI=1S/C11H19N3O/c1-3-8(2)10(13)11(15)9-5-4-6-14(9)7-12/h8-10H,3-6,13H2,1-2H3/t8-,9?,10-/m0/s1
InChIKeyAOFTVKLTJLMFLW-SMILAEQMSA-N
XLogP1.60
TPSA70.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity281

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluoropyrrolidin-2-yl)-2-methylbutan-1-one
CID 90709568
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one
CID 129213517
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one
CID 129213605
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylbutan-1-one
CID 132111028
2,3-diamino-3-methyl-1-[(2R)-pyrrolidin-2-yl]butan-1-one
CID 23397528
(2S,3S)-2-amino-3-methyl-1-pyrrolidin-2-ylpentan-1-one
CID 9920565
1-(4-Ethyl-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropan-1-one
CID 20743611
1-Amino-1-(1-methylpyrrolidin-3-yl)propan-2-one
CID 20763637
2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one
CID 21080207
2-Methyl-1-(3-methylpyrrolidin-2-yl)propan-1-one
CID 21338998
2-(2-Methylpropanoyl)pyrrolidine-1-carbonitrile
CID 22952722
2-Methyl-1-(pyrrolidin-2-yl)propan-1-one
CID 22952727

Frequently Asked Questions

What is the IUPAC name of Isoleucyl-cyano-pyrrolidine?
The IUPAC name of Isoleucyl-cyano-pyrrolidine (CID 10285885) is 2-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for Isoleucyl-cyano-pyrrolidine?
The canonical SMILES for Isoleucyl-cyano-pyrrolidine is CC[C@H](C)[C@@H](C(=O)C1CCCN1C#N)N.
What is the InChIKey of Isoleucyl-cyano-pyrrolidine?
The InChIKey is AOFTVKLTJLMFLW-SMILAEQMSA-N. The full InChI is InChI=1S/C11H19N3O/c1-3-8(2)10(13)11(15)9-5-4-6-14(9)7-12/h8-10H,3-6,13H2,1-2H3/t8-,9?,10-/m0/s1.
What are the key properties of Isoleucyl-cyano-pyrrolidine?
Isoleucyl-cyano-pyrrolidine has a molecular weight of 209.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Isoleucyl-cyano-pyrrolidine is sourced from PubChem (CID 10285885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).