(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile

C8H10N2 — CID 59683652

IUPAC(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C
InChIInChI=1S/C8H10N2/c1-3-7-4-5-8(6-9)10(7)2/h1,7-8H,4-5H2,2H3/t7-,8-/m0/s1
InChIKeyQAAWLJITMWJOAB-YUMQZZPRSA-N
MW134.18 g/mol
LogP0.61
Rot. Bonds

About (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile

(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile (PubChem CID 59683652) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile
PubChem CID59683652
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C
InChIInChI=1S/C8H10N2/c1-3-7-4-5-8(6-9)10(7)2/h1,7-8H,4-5H2,2H3/t7-,8-/m0/s1
InChIKeyQAAWLJITMWJOAB-YUMQZZPRSA-N
XLogP0.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile 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 (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile (CID 59683652) is (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C.
What is the InChIKey of (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile?
The InChIKey is QAAWLJITMWJOAB-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H10N2/c1-3-7-4-5-8(6-9)10(7)2/h1,7-8H,4-5H2,2H3/t7-,8-/m0/s1.
What are the key properties of (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile?
(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile has a molecular weight of 134.18 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 59683652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).