benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate

C14H16FNO2 — CID 53482936

IUPACbenzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C14H16FNO2/c1-2-12-8-16(9-13(12)15)14(17)18-10-11-6-4-3-5-7-11/h2-7,12-13H,1,8-10H2/t12-,13+/m1/s1
InChIKeyYIJCMBAEJUFXQB-OLZOCXBDSA-N
MW249.28 g/mol
LogP2.78
Rot. Bonds3

About benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate

benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate (PubChem CID 53482936) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate
PubChem CID53482936
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Namebenzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C14H16FNO2/c1-2-12-8-16(9-13(12)15)14(17)18-10-11-6-4-3-5-7-11/h2-7,12-13H,1,8-10H2/t12-,13+/m1/s1
InChIKeyYIJCMBAEJUFXQB-OLZOCXBDSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate 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 benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate (CID 53482936) is benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate is C=C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F.
What is the InChIKey of benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is YIJCMBAEJUFXQB-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-2-12-8-16(9-13(12)15)14(17)18-10-11-6-4-3-5-7-11/h2-7,12-13H,1,8-10H2/t12-,13+/m1/s1.
What are the key properties of benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 249.28 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-ethenyl-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 53482936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).