(3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one

C19H25NO2 — CID 28685790

IUPAC(3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCO[C@H]1C2=C(CCCC2)C(=O)N1[C@H](C)CCc1ccccc1
InChIInChI=1S/C19H25NO2/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/h3-5,8-9,14,19H,6-7,10-13H2,1-2H3/t14-,19+/m1/s1
InChIKeyPPIQTESFORMGPF-KUHUBIRLSA-N
MW299.41 g/mol
LogP3.69
Rot. Bonds5

About (3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one

(3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 28685790) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID28685790
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCO[C@H]1C2=C(CCCC2)C(=O)N1[C@H](C)CCc1ccccc1
InChIInChI=1S/C19H25NO2/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/h3-5,8-9,14,19H,6-7,10-13H2,1-2H3/t14-,19+/m1/s1
InChIKeyPPIQTESFORMGPF-KUHUBIRLSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one with MolForge

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Related Compounds

2-methoxy-3,4-dimethyl-1-(4-phenylbutan-2-yl)-2H-pyrrol-5-one
CID 25246567
(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 28685732
(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40938680
methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate
CID 98426562
(3R)-2-benzyl-3-propan-2-yloxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40884554
[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate
CID 31114025
(2R)-2-anilino-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40897302
(2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40897299
(2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 28587523
(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 40897479
(3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 7299547
(2R)-2-[(2R)-4-phenylbutan-2-yl]cycloheptan-1-one
CID 134922324

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 28685790) is (3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one is CO[C@H]1C2=C(CCCC2)C(=O)N1[C@H](C)CCc1ccccc1.
What is the InChIKey of (3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is PPIQTESFORMGPF-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H25NO2/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/h3-5,8-9,14,19H,6-7,10-13H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of (3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one?
(3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 299.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 28685790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).