(3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide

C13H15FN2O2 — CID 94434168

IUPAC(3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide
SMILESCC(=O)c1c(F)cccc1N1CC[C@H](C(N)=O)C1
InChIInChI=1S/C13H15FN2O2/c1-8(17)12-10(14)3-2-4-11(12)16-6-5-9(7-16)13(15)18/h2-4,9H,5-7H2,1H3,(H2,15,18)/t9-/m0/s1
InChIKeyHPERWFIGBSKTJS-VIFPVBQESA-N
MW250.27 g/mol
LogP1.34
Rot. Bonds3

About (3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide

(3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 94434168) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is (3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide
PubChem CID94434168
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name(3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide
SMILESCC(=O)c1c(F)cccc1N1CC[C@H](C(N)=O)C1
InChIInChI=1S/C13H15FN2O2/c1-8(17)12-10(14)3-2-4-11(12)16-6-5-9(7-16)13(15)18/h2-4,9H,5-7H2,1H3,(H2,15,18)/t9-/m0/s1
InChIKeyHPERWFIGBSKTJS-VIFPVBQESA-N
XLogP1.34
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-fluoro-6-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 112692568
1-(3-hydroxy-2-methylphenyl)pyrrolidine-3-carboxamide
CID 86258408
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone
CID 63151021
(3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide
CID 97158073
1-[2-(4-cyclohexyloxypiperidin-1-yl)-6-fluorophenyl]ethanone
CID 133278302
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-fluorobenzamide
CID 114961745
1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone
CID 62974493
1-(2-fluoro-6-thiomorpholin-4-ylphenyl)ethanone
CID 28787522
1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]piperidine-4-carboxamide
CID 78939276
1-[2-(2-ethylthiomorpholin-4-yl)-6-fluorophenyl]ethanone
CID 115658685
1-(2-chloro-3-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 77230471
1-(3-hydroxy-2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 86258315

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide (CID 94434168) is (3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide is CC(=O)c1c(F)cccc1N1CC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is HPERWFIGBSKTJS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-8(17)12-10(14)3-2-4-11(12)16-6-5-9(7-16)13(15)18/h2-4,9H,5-7H2,1H3,(H2,15,18)/t9-/m0/s1.
What are the key properties of (3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide?
(3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 250.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 94434168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).