benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate

C13H12F2N2O2 — CID 21098167

IUPACbenzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
SMILESN#CC1CC(F)(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H12F2N2O2/c14-13(15)6-11(7-16)17(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5,11H,6,8-9H2
InChIKeyNQJBNYCVVJKAGD-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.56
Rot. Bonds2

About benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate

benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 21098167) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID21098167
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namebenzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
SMILESN#CC1CC(F)(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H12F2N2O2/c14-13(15)6-11(7-16)17(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5,11H,6,8-9H2
InChIKeyNQJBNYCVVJKAGD-UHFFFAOYSA-N
XLogP2.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
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
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl 2-cyano-5-fluoropiperidine-1-carboxylate
CID 83855025
benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate
CID 130342154
benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 140994328
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
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 2-cyano-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate (CID 21098167) is benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate is N#CC1CC(F)(F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is NQJBNYCVVJKAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c14-13(15)6-11(7-16)17(9-13)12(18)19-8-10-4-2-1-3-5-10/h1-5,11H,6,8-9H2.
What are the key properties of benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate?
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 21098167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).