benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C13H15F2NO3 — CID 167742193

IUPACbenzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(F)(F)C[C@@H]1CO
InChIInChI=1S/C13H15F2NO3/c14-13(15)6-11(7-17)16(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2/t11-/m1/s1
InChIKeyYQMBOEZEGTXNTQ-LLVKDONJSA-N
MW271.26 g/mol
LogP2.03
Rot. Bonds3

About benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate

benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 167742193) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID167742193
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Namebenzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(F)(F)C[C@@H]1CO
InChIInChI=1S/C13H15F2NO3/c14-13(15)6-11(7-17)16(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2/t11-/m1/s1
InChIKeyYQMBOEZEGTXNTQ-LLVKDONJSA-N
XLogP2.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-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

Related Compounds

benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 86609167
2-O-benzyl 8-O-tert-butyl (3S)-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 124518922
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 140994328
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl (2S,4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 10516863
1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 160892271

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 167742193) is benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(F)(F)C[C@@H]1CO.
What is the InChIKey of benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is YQMBOEZEGTXNTQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15F2NO3/c14-13(15)6-11(7-17)16(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2/t11-/m1/s1.
What are the key properties of benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 271.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 167742193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).