ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate

C7H11F2NO2 — CID 66771236

IUPACethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C7H11F2NO2/c1-2-12-6(11)5-3-7(8,9)4-10-5/h5,10H,2-4H2,1H3/t5-/m0/s1
InChIKeyGLLAUYQBQWITGW-YFKPBYRVSA-N
MW179.17 g/mol
LogP0.55
Rot. Bonds2

About ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate

ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 66771236) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID66771236
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Nameethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C7H11F2NO2/c1-2-12-6(11)5-3-7(8,9)4-10-5/h5,10H,2-4H2,1H3/t5-/m0/s1
InChIKeyGLLAUYQBQWITGW-YFKPBYRVSA-N
XLogP0.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl DL-prolinate
CID 94239
Methyl D-prolinate
CID 853476
L-Proline, ethyl ester
CID 79888
Ethyl pyrrolidine-2-carboxylate
CID 550673
methyl L-prolinate hydrochloride
CID 2733200
Methyl D-prolinate hydrochloride
CID 44629857
Methyl L-prolinate
CID 853477
ethyl (2R)-pyrrolidine-2-carboxylate
CID 11499235
Ethyl L-prolinate hydrochloride
CID 11679912
methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 45082563
Methyl DL-prolinate hydrochloride
CID 12223519
Ethyl 3,3-difluoropyrrolidine-2-carboxylate hydrochloride
CID 137698821

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate (CID 66771236) is ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CC(F)(F)CN1.
What is the InChIKey of ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is GLLAUYQBQWITGW-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-2-12-6(11)5-3-7(8,9)4-10-5/h5,10H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 179.17 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 66771236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).