2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one

C22H24N2O3 — CID 97144510

IUPAC2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCC[C@@H](C(=O)N1CC(Oc2ccccc2C)C1)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H24N2O3/c1-3-19(24-12-16-9-5-6-10-18(16)21(24)25)22(26)23-13-17(14-23)27-20-11-7-4-8-15(20)2/h4-11,17,19H,3,12-14H2,1-2H3/t19-/m0/s1
InChIKeyYIADRFPPRMYAPU-IBGZPJMESA-N
MW364.45 g/mol
LogP3.02
Rot. Bonds5

About 2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one

2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 97144510) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one
PubChem CID97144510
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCC[C@@H](C(=O)N1CC(Oc2ccccc2C)C1)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H24N2O3/c1-3-19(24-12-16-9-5-6-10-18(16)21(24)25)22(26)23-13-17(14-23)27-20-11-7-4-8-15(20)2/h4-11,17,19H,3,12-14H2,1-2H3/t19-/m0/s1
InChIKeyYIADRFPPRMYAPU-IBGZPJMESA-N
XLogP3.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tiropramide
CID 42262
2-[2-(3-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 973136
2-[2-(4-fluorophenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 2230352
2-[3-(2-allylphenoxy)-2-hydroxypropyl]-1H-isoindole-1,3(2H)-dione
CID 2916180
2-[2-(3-isopropoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1262692
2,5-dimethylphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 2193449
4-methoxyphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 2937346
2-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethoxy]benzonitrile
CID 934406
2-(3-Phenoxypropyl)isoindoline-1,3-dione
CID 249759
2-[2-(4-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 972604
2-[2-(4-methoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 4367024
2-{2-[(5-Methoxy-chroman-3-yl)-propyl-amino]-ethyl}-isoindole-1,3-dione; hydrochloride
CID 9977937

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 97144510) is 2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one is CC[C@@H](C(=O)N1CC(Oc2ccccc2C)C1)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one?
The InChIKey is YIADRFPPRMYAPU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O3/c1-3-19(24-12-16-9-5-6-10-18(16)21(24)25)22(26)23-13-17(14-23)27-20-11-7-4-8-15(20)2/h4-11,17,19H,3,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one?
2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 364.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 97144510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).