benzyl 3,3-difluoropyrrolidine-1-carboxylate

C12H13F2NO2 — CID 15197580

IUPACbenzyl 3,3-difluoropyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(F)C1
InChIInChI=1S/C12H13F2NO2/c13-12(14)6-7-15(9-12)11(16)17-8-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyXZMBERXRQLASNY-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.66
Rot. Bonds2

About benzyl 3,3-difluoropyrrolidine-1-carboxylate

benzyl 3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 15197580) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is benzyl 3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,3-difluoropyrrolidine-1-carboxylate
PubChem CID15197580
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Namebenzyl 3,3-difluoropyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(F)C1
InChIInChI=1S/C12H13F2NO2/c13-12(14)6-7-15(9-12)11(16)17-8-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyXZMBERXRQLASNY-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzyl 3,3-difluoropyrrolidine-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 3,3-difluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3,3-difluoropyrrolidine-1-carboxylate (CID 15197580) is benzyl 3,3-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3,3-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3,3-difluoropyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(F)(F)C1.
What is the InChIKey of benzyl 3,3-difluoropyrrolidine-1-carboxylate?
The InChIKey is XZMBERXRQLASNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c13-12(14)6-7-15(9-12)11(16)17-8-10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of benzyl 3,3-difluoropyrrolidine-1-carboxylate?
benzyl 3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 241.24 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 15197580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).