1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride

C13H16ClF2NO2 — CID 119904479

IUPAC1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(c1ccc(F)cc1F)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C13H15F2NO2.ClH/c1-8(11-3-2-10(14)6-12(11)15)16-5-4-9(7-16)13(17)18;/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18);1H
InChIKeyDSIWLXSQCGJTRP-UHFFFAOYSA-N
MW291.72 g/mol
LogP2.85
Rot. Bonds3

About 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119904479) has the molecular formula C13H16ClF2NO2 and a molecular weight of 291.72 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119904479
Molecular FormulaC13H16ClF2NO2
Molecular Weight291.72 g/mol
Exact Mass291.08
IUPAC Name1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(c1ccc(F)cc1F)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C13H15F2NO2.ClH/c1-8(11-3-2-10(14)6-12(11)15)16-5-4-9(7-16)13(17)18;/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18);1H
InChIKeyDSIWLXSQCGJTRP-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124512163
1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 82974099
1-[1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066425
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-ol
CID 110901948
1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid
CID 65072301
1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 82973600
1-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]ethanol
CID 111114048
2-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxyacetic acid
CID 65065329
1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3946600
3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072375
3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491116

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119904479) is 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride is CC(c1ccc(F)cc1F)N1CCC(C(=O)O)C1.Cl.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is DSIWLXSQCGJTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2.ClH/c1-8(11-3-2-10(14)6-12(11)15)16-5-4-9(7-16)13(17)18;/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18);1H.
What are the key properties of 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 291.72 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119904479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).