(2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine

C12H12FN — CID 90117566

IUPAC(2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine
SMILESFc1cccc(C#C[C@@H]2CCCN2)c1
InChIInChI=1S/C12H12FN/c13-11-4-1-3-10(9-11)6-7-12-5-2-8-14-12/h1,3-4,9,12,14H,2,5,8H2/t12-/m0/s1
InChIKeyOFCYLNZWPVEKON-LBPRGKRZSA-N
MW189.23 g/mol
LogP1.93
Rot. Bonds

About (2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine

(2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine (PubChem CID 90117566) has the molecular formula C12H12FN and a molecular weight of 189.23 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine
PubChem CID90117566
Molecular FormulaC12H12FN
Molecular Weight189.23 g/mol
Exact Mass189.10
IUPAC Name(2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine
SMILESFc1cccc(C#C[C@@H]2CCCN2)c1
InChIInChI=1S/C12H12FN/c13-11-4-1-3-10(9-11)6-7-12-5-2-8-14-12/h1,3-4,9,12,14H,2,5,8H2/t12-/m0/s1
InChIKeyOFCYLNZWPVEKON-LBPRGKRZSA-N
XLogP1.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine 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)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine?
The IUPAC name of (2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine (CID 90117566) is (2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine?
The canonical SMILES for (2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine is Fc1cccc(C#C[C@@H]2CCCN2)c1.
What is the InChIKey of (2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine?
The InChIKey is OFCYLNZWPVEKON-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12FN/c13-11-4-1-3-10(9-11)6-7-12-5-2-8-14-12/h1,3-4,9,12,14H,2,5,8H2/t12-/m0/s1.
What are the key properties of (2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine?
(2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine has a molecular weight of 189.23 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-fluorophenyl)ethynyl]pyrrolidine is sourced from PubChem (CID 90117566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).