[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate

C20H21NO3 — CID 31114025

IUPAC[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate
SMILESCC(=O)O[C@H]1c2ccccc2C(=O)N1[C@@H](C)CCc1ccccc1
InChIInChI=1S/C20H21NO3/c1-14(12-13-16-8-4-3-5-9-16)21-19(23)17-10-6-7-11-18(17)20(21)24-15(2)22/h3-11,14,20H,12-13H2,1-2H3/t14-,20-/m0/s1
InChIKeyQWMWZEMANMVJOO-XOBRGWDASA-N
MW323.39 g/mol
LogP3.73
Rot. Bonds5

About [(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate

[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate (PubChem CID 31114025) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is [(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate
PubChem CID31114025
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate
SMILESCC(=O)O[C@H]1c2ccccc2C(=O)N1[C@@H](C)CCc1ccccc1
InChIInChI=1S/C20H21NO3/c1-14(12-13-16-8-4-3-5-9-16)21-19(23)17-10-6-7-11-18(17)20(21)24-15(2)22/h3-11,14,20H,12-13H2,1-2H3/t14-,20-/m0/s1
InChIKeyQWMWZEMANMVJOO-XOBRGWDASA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 28685732
(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 40897479
N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide
CID 42663718
2-methoxy-3,4-dimethyl-1-(4-phenylbutan-2-yl)-2H-pyrrol-5-one
CID 25246567
(3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 28685790
[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate
CID 121475879
N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide
CID 5123724
(3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one
CID 101021483
[2-(2,2-dimethylpropanoyl)-3-oxo-1H-isoindol-1-yl] acetate
CID 102270417
2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one
CID 4014420
benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate
CID 139406680
(3R)-3-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 28685808

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate?
The IUPAC name of [(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate (CID 31114025) is [(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate.
What is the SMILES notation for [(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate?
The canonical SMILES for [(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate is CC(=O)O[C@H]1c2ccccc2C(=O)N1[C@@H](C)CCc1ccccc1.
What is the InChIKey of [(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate?
The InChIKey is QWMWZEMANMVJOO-XOBRGWDASA-N. The full InChI is InChI=1S/C20H21NO3/c1-14(12-13-16-8-4-3-5-9-16)21-19(23)17-10-6-7-11-18(17)20(21)24-15(2)22/h3-11,14,20H,12-13H2,1-2H3/t14-,20-/m0/s1.
What are the key properties of [(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate?
[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate has a molecular weight of 323.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate is sourced from PubChem (CID 31114025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).