methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate

C8H11FN2O2 — CID 168985932

IUPACmethyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate
SMILESCOC(=O)CC1CC(F)CN1C#N
InChIInChI=1S/C8H11FN2O2/c1-13-8(12)3-7-2-6(9)4-11(7)5-10/h6-7H,2-4H2,1H3
InChIKeyLNKUNHFIMADCPG-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.44
Rot. Bonds2

About methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate

methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate (PubChem CID 168985932) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate
PubChem CID168985932
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Namemethyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate
SMILESCOC(=O)CC1CC(F)CN1C#N
InChIInChI=1S/C8H11FN2O2/c1-13-8(12)3-7-2-6(9)4-11(7)5-10/h6-7H,2-4H2,1H3
InChIKeyLNKUNHFIMADCPG-UHFFFAOYSA-N
XLogP0.44
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate 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 methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate?
The IUPAC name of methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate (CID 168985932) is methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate.
What is the SMILES notation for methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate?
The canonical SMILES for methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate is COC(=O)CC1CC(F)CN1C#N.
What is the InChIKey of methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate?
The InChIKey is LNKUNHFIMADCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-13-8(12)3-7-2-6(9)4-11(7)5-10/h6-7H,2-4H2,1H3.
What are the key properties of methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate?
methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate has a molecular weight of 186.19 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-cyano-4-fluoropyrrolidin-2-yl)acetate is sourced from PubChem (CID 168985932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).