3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile

C13H20N2O — CID 2262381

IUPAC3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile
SMILESC[C@@H](CC#CCN1CCCC1)OCCC#N
InChIInChI=1S/C13H20N2O/c1-13(16-12-6-8-14)7-2-3-9-15-10-4-5-11-15/h13H,4-7,9-12H2,1H3/t13-/m0/s1
InChIKeyUMJOGSKUTCMTIE-ZDUSSCGKSA-N
MW220.32 g/mol
LogP1.79
Rot. Bonds5

About 3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile

3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile (PubChem CID 2262381) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile.

Molecular Properties

Compound Name3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile
PubChem CID2262381
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile
SMILESC[C@@H](CC#CCN1CCCC1)OCCC#N
InChIInChI=1S/C13H20N2O/c1-13(16-12-6-8-14)7-2-3-9-15-10-4-5-11-15/h13H,4-7,9-12H2,1H3/t13-/m0/s1
InChIKeyUMJOGSKUTCMTIE-ZDUSSCGKSA-N
XLogP1.79
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile?
The IUPAC name of 3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile (CID 2262381) is 3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile.
What is the SMILES notation for 3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile?
The canonical SMILES for 3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile is C[C@@H](CC#CCN1CCCC1)OCCC#N.
What is the InChIKey of 3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile?
The InChIKey is UMJOGSKUTCMTIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20N2O/c1-13(16-12-6-8-14)7-2-3-9-15-10-4-5-11-15/h13H,4-7,9-12H2,1H3/t13-/m0/s1.
What are the key properties of 3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile?
3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile has a molecular weight of 220.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-6-pyrrolidin-1-ylhex-4-yn-2-yl]oxypropanenitrile is sourced from PubChem (CID 2262381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).