1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C13H13F2NO3 — CID 82123538

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(F)c(F)c1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H13F2NO3/c1-7(8-2-3-10(14)11(15)4-8)16-6-9(13(18)19)5-12(16)17/h2-4,7,9H,5-6H2,1H3,(H,18,19)
InChIKeyYUWUDOMEIMZKLY-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.96
Rot. Bonds3

About 1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 82123538) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID82123538
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(F)c(F)c1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H13F2NO3/c1-7(8-2-3-10(14)11(15)4-8)16-6-9(13(18)19)5-12(16)17/h2-4,7,9H,5-6H2,1H3,(H,18,19)
InChIKeyYUWUDOMEIMZKLY-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 144786464
1-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82124051
1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669233
1-(1-naphthalen-2-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 168695684
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692613
4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 124690839
N-(4-chlorophenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 2964380
4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid
CID 65067562
(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
CID 735290

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 82123538) is 1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is CC(c1ccc(F)c(F)c1)N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is YUWUDOMEIMZKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-7(8-2-3-10(14)11(15)4-8)16-6-9(13(18)19)5-12(16)17/h2-4,7,9H,5-6H2,1H3,(H,18,19).
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82123538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).