(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one

C19H21NO2 — CID 28685732

IUPAC(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
SMILESCO[C@@H]1c2ccccc2C(=O)N1[C@@H](C)CCc1ccccc1
InChIInChI=1S/C19H21NO2/c1-14(12-13-15-8-4-3-5-9-15)20-18(21)16-10-6-7-11-17(16)19(20)22-2/h3-11,14,19H,12-13H2,1-2H3/t14-,19+/m0/s1
InChIKeyKEEBMZSFKIZDEV-IFXJQAMLSA-N
MW295.38 g/mol
LogP3.81
Rot. Bonds5

About (3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one

(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one (PubChem CID 28685732) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
PubChem CID28685732
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
SMILESCO[C@@H]1c2ccccc2C(=O)N1[C@@H](C)CCc1ccccc1
InChIInChI=1S/C19H21NO2/c1-14(12-13-15-8-4-3-5-9-15)20-18(21)16-10-6-7-11-17(16)19(20)22-2/h3-11,14,19H,12-13H2,1-2H3/t14-,19+/m0/s1
InChIKeyKEEBMZSFKIZDEV-IFXJQAMLSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate
CID 31114025
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
(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 40897479
(3R)-3-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 28685808
(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28648875
N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide
CID 5123724
2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methyl-3H-isoindol-1-one
CID 70164265
N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide
CID 42663718
(3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one
CID 101021483
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
CID 41121391
methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate
CID 10761646

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of (3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one (CID 28685732) is (3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one is CO[C@@H]1c2ccccc2C(=O)N1[C@@H](C)CCc1ccccc1.
What is the InChIKey of (3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one?
The InChIKey is KEEBMZSFKIZDEV-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H21NO2/c1-14(12-13-15-8-4-3-5-9-15)20-18(21)16-10-6-7-11-17(16)19(20)22-2/h3-11,14,19H,12-13H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of (3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one?
(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one has a molecular weight of 295.38 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 28685732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).