(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one

C25H21NO6 — CID 2201304

IUPAC(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one
SMILESCc1ccccc1O[C@@H]1C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H21NO6/c1-15-4-2-3-5-18(15)32-24-23(17-7-9-20-22(11-17)31-14-29-20)26(25(24)27)12-16-6-8-19-21(10-16)30-13-28-19/h2-11,23-24H,12-14H2,1H3/t23-,24+/m1/s1
InChIKeyQCVIRJQIFSJLLW-RPWUZVMVSA-N
MW431.44 g/mol
LogP3.98
Rot. Bonds5

About (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one

(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one (PubChem CID 2201304) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one
PubChem CID2201304
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one
SMILESCc1ccccc1O[C@@H]1C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H21NO6/c1-15-4-2-3-5-18(15)32-24-23(17-7-9-20-22(11-17)31-14-29-20)26(25(24)27)12-16-6-8-19-21(10-16)30-13-28-19/h2-11,23-24H,12-14H2,1H3/t23-,24+/m1/s1
InChIKeyQCVIRJQIFSJLLW-RPWUZVMVSA-N
XLogP3.98
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 1046154
(3R,4S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenoxy)-4-thiophen-2-ylazetidin-2-one
CID 7319480
(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one
CID 1046176
4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one
CID 4915862
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147889
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one
CID 102056068
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 10551317
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-1,3-thiazolidin-4-one
CID 3840747
2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one
CID 20854952
2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953815
(5S)-1-(1,3-benzodioxol-5-ylmethyl)-3,5-dibenzylimidazolidine-2,4-dione
CID 142653839
(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073360

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one?
The IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one (CID 2201304) is (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one?
The canonical SMILES for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one is Cc1ccccc1O[C@@H]1C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one?
The InChIKey is QCVIRJQIFSJLLW-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H21NO6/c1-15-4-2-3-5-18(15)32-24-23(17-7-9-20-22(11-17)31-14-29-20)26(25(24)27)12-16-6-8-19-21(10-16)30-13-28-19/h2-11,23-24H,12-14H2,1H3/t23-,24+/m1/s1.
What are the key properties of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one?
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one has a molecular weight of 431.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one is sourced from PubChem (CID 2201304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).