(3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one

C18H18N2O4 — CID 124504201

IUPAC(3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one
SMILESCCOc1ccc(N2C(=O)[C@@H](N)[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O4/c1-2-22-13-6-4-12(5-7-13)20-17(16(19)18(20)21)11-3-8-14-15(9-11)24-10-23-14/h3-9,16-17H,2,10,19H2,1H3/t16-,17+/m0/s1
InChIKeyGQSLLKBRBRASEN-DLBZAZTESA-N
MW326.35 g/mol
LogP2.23
Rot. Bonds4

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

(3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one (PubChem CID 124504201) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one
PubChem CID124504201
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one
SMILESCCOc1ccc(N2C(=O)[C@@H](N)[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O4/c1-2-22-13-6-4-12(5-7-13)20-17(16(19)18(20)21)11-3-8-14-15(9-11)24-10-23-14/h3-9,16-17H,2,10,19H2,1H3/t16-,17+/m0/s1
InChIKeyGQSLLKBRBRASEN-DLBZAZTESA-N
XLogP2.23
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one
CID 124503589
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 98121953
2-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 13317425
(3S,4S)-3-amino-1-(4-ethoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 124504187
(3S,4R)-3-amino-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)azetidin-2-one
CID 124504213
3-amino-1-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)azetidin-2-one
CID 102536959
3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)azetidin-2-one
CID 102536977
(3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503645
N-[4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 93125671
3-amino-1-(4-ethoxyphenyl)-4-methylazetidin-2-one
CID 112757927
(3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one
CID 124503796

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one?
The IUPAC name of (3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one (CID 124504201) is (3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one is CCOc1ccc(N2C(=O)[C@@H](N)[C@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one?
The InChIKey is GQSLLKBRBRASEN-DLBZAZTESA-N. The full InChI is InChI=1S/C18H18N2O4/c1-2-22-13-6-4-12(5-7-13)20-17(16(19)18(20)21)11-3-8-14-15(9-11)24-10-23-14/h3-9,16-17H,2,10,19H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one?
(3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one has a molecular weight of 326.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 124504201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).