(4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one

C16H21NO3 — CID 125177993

IUPAC(4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C[C@@H](Cc2cccc(C(C)=O)c2)CC1=O
InChIInChI=1S/C16H21NO3/c1-12(18)15-5-3-4-13(9-15)8-14-10-16(19)17(11-14)6-7-20-2/h3-5,9,14H,6-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyQLKMSTNJWYHKHB-AWEZNQCLSA-N
MW275.35 g/mol
LogP1.93
Rot. Bonds6

About (4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one

(4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 125177993) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID125177993
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C[C@@H](Cc2cccc(C(C)=O)c2)CC1=O
InChIInChI=1S/C16H21NO3/c1-12(18)15-5-3-4-13(9-15)8-14-10-16(19)17(11-14)6-7-20-2/h3-5,9,14H,6-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyQLKMSTNJWYHKHB-AWEZNQCLSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyethyl)-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidin-2-one
CID 91832320
4-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91828980
4-[[4-(cyclobutanecarbonyl)phenyl]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91829961
1-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one
CID 91841931
1-(2-methoxyethyl)-4-[(2-methylquinolin-6-yl)methyl]pyrrolidin-2-one
CID 91782207
1-(2-methoxyethyl)-4-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 91780549
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
3-(4-fluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 124842945
(4R)-4-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 125162852
6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one
CID 91831672
2-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]benzonitrile
CID 91768193
N-(3-acetylphenyl)-1-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 113182587

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 125177993) is (4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1C[C@@H](Cc2cccc(C(C)=O)c2)CC1=O.
What is the InChIKey of (4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is QLKMSTNJWYHKHB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(18)15-5-3-4-13(9-15)8-14-10-16(19)17(11-14)6-7-20-2/h3-5,9,14H,6-8,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one?
(4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 275.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 125177993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).