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

C17H16N2O3 — CID 124503589

IUPAC(3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one
SMILESCc1ccc(N2C(=O)[C@@H](N)[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O3/c1-10-2-5-12(6-3-10)19-16(15(18)17(19)20)11-4-7-13-14(8-11)22-9-21-13/h2-8,15-16H,9,18H2,1H3/t15-,16-/m0/s1
InChIKeyHHNIEFVQXKKMLP-HOTGVXAUSA-N
MW296.33 g/mol
LogP2.14
Rot. Bonds2

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

(3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one (PubChem CID 124503589) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one
PubChem CID124503589
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one
SMILESCc1ccc(N2C(=O)[C@@H](N)[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O3/c1-10-2-5-12(6-3-10)19-16(15(18)17(19)20)11-4-7-13-14(8-11)22-9-21-13/h2-8,15-16H,9,18H2,1H3/t15-,16-/m0/s1
InChIKeyHHNIEFVQXKKMLP-HOTGVXAUSA-N
XLogP2.14
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)azetidin-2-one
CID 102536959
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
(3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one
CID 124503796
(3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one
CID 124504201
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
2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 4693509
(3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one
CID 124503824
(3R,4S)-3-amino-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503614
(3R,4S)-3-amino-4-(3-methoxyphenyl)-1-(4-methylphenyl)azetidin-2-one
CID 124503588
(3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one
CID 124503706
(3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one
CID 124503716

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one?
The IUPAC name of (3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one (CID 124503589) is (3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one?
The canonical SMILES for (3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one is Cc1ccc(N2C(=O)[C@@H](N)[C@@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one?
The InChIKey is HHNIEFVQXKKMLP-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-10-2-5-12(6-3-10)19-16(15(18)17(19)20)11-4-7-13-14(8-11)22-9-21-13/h2-8,15-16H,9,18H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one?
(3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one has a molecular weight of 296.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one is sourced from PubChem (CID 124503589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).