2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile

C11H20N2O2 — CID 118497308

IUPAC2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile
SMILESCOCCCO[C@H]1CN[C@@H](CC#N)[C@@H]1C
InChIInChI=1S/C11H20N2O2/c1-9-10(4-5-12)13-8-11(9)15-7-3-6-14-2/h9-11,13H,3-4,6-8H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyDLTNHFXOGNQFKV-DCAQKATOSA-N
MW212.29 g/mol
LogP0.93
Rot. Bonds6

About 2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile

2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile (PubChem CID 118497308) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile
PubChem CID118497308
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile
SMILESCOCCCO[C@H]1CN[C@@H](CC#N)[C@@H]1C
InChIInChI=1S/C11H20N2O2/c1-9-10(4-5-12)13-8-11(9)15-7-3-6-14-2/h9-11,13H,3-4,6-8H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyDLTNHFXOGNQFKV-DCAQKATOSA-N
XLogP0.93
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile 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 2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile (CID 118497308) is 2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile is COCCCO[C@H]1CN[C@@H](CC#N)[C@@H]1C.
What is the InChIKey of 2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile?
The InChIKey is DLTNHFXOGNQFKV-DCAQKATOSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-9-10(4-5-12)13-8-11(9)15-7-3-6-14-2/h9-11,13H,3-4,6-8H2,1-2H3/t9-,10-,11-/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile?
2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile has a molecular weight of 212.29 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 118497308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).