3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile

C9H12N2 — CID 154661669

IUPAC3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile
SMILESC#C[C@H]1CCN(CCC#N)C1
InChIInChI=1S/C9H12N2/c1-2-9-4-7-11(8-9)6-3-5-10/h1,9H,3-4,6-8H2/t9-/m0/s1
InChIKeyMYWXDKAGUSYBRM-VIFPVBQESA-N
MW148.21 g/mol
LogP0.86
Rot. Bonds2

About 3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile

3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile (PubChem CID 154661669) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile
PubChem CID154661669
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile
SMILESC#C[C@H]1CCN(CCC#N)C1
InChIInChI=1S/C9H12N2/c1-2-9-4-7-11(8-9)6-3-5-10/h1,9H,3-4,6-8H2/t9-/m0/s1
InChIKeyMYWXDKAGUSYBRM-VIFPVBQESA-N
XLogP0.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile (CID 154661669) is 3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile is C#C[C@H]1CCN(CCC#N)C1.
What is the InChIKey of 3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile?
The InChIKey is MYWXDKAGUSYBRM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12N2/c1-2-9-4-7-11(8-9)6-3-5-10/h1,9H,3-4,6-8H2/t9-/m0/s1.
What are the key properties of 3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile?
3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile has a molecular weight of 148.21 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 154661669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).