4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride

C5H8ClF2NO2 — CID 84719098

IUPAC4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CNCC1(F)F
InChIInChI=1S/C5H7F2NO2.ClH/c6-5(7)2-8-1-3(5)4(9)10;/h3,8H,1-2H2,(H,9,10);1H
InChIKeyXSSUBTKTJGVHAW-UHFFFAOYSA-N
MW187.57 g/mol
LogP0.35
Rot. Bonds1

About 4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride

4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 84719098) has the molecular formula C5H8ClF2NO2 and a molecular weight of 187.57 g/mol. Its IUPAC name is 4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID84719098
Molecular FormulaC5H8ClF2NO2
Molecular Weight187.57 g/mol
Exact Mass187.02
IUPAC Name4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CNCC1(F)F
InChIInChI=1S/C5H7F2NO2.ClH/c6-5(7)2-8-1-3(5)4(9)10;/h3,8H,1-2H2,(H,9,10);1H
InChIKeyXSSUBTKTJGVHAW-UHFFFAOYSA-N
XLogP0.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.57
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-Pyrrolidinecarboxylic acid
CID 3034645
(3R)-3-Pyrrolidinecarboxylic acid
CID 1501970
rac-(3R,4R)-4-methylpyrrolidine-3-carboxylic acid
CID 1512685
(3R)-pyrrolidine-3-carboxylic acid hydrochloride
CID 43810916
Pyrrolidine-3-carboxylic acid hydrochloride
CID 44890816
3-(Trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 45026867
3-(Trifluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 47002768
4,4-Dimethylpyrrolidine-3-carboxylic acid hydrochloride
CID 56763825
(3S,4S)-4-(Trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 90424808
3-Fluoropyrrolidine-3-carboxylic acid
CID 55300604
rac-(3R,4R)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid
CID 54595330
1-(2,2,2-Trifluoroethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 91647567

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride (CID 84719098) is 4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CNCC1(F)F.
What is the InChIKey of 4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is XSSUBTKTJGVHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO2.ClH/c6-5(7)2-8-1-3(5)4(9)10;/h3,8H,1-2H2,(H,9,10);1H.
What are the key properties of 4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride?
4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 187.57 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 84719098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).