(3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one

C18H18N2O3 — CID 124503796

IUPAC(3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one
SMILESCc1ccc([C@H]2[C@H](N)C(=O)N2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18N2O3/c1-11-2-4-12(5-3-11)17-16(19)18(21)20(17)13-6-7-14-15(10-13)23-9-8-22-14/h2-7,10,16-17H,8-9,19H2,1H3/t16-,17-/m0/s1
InChIKeyWUFXNXVFGOJCOL-IRXDYDNUSA-N
MW310.35 g/mol
LogP2.18
Rot. Bonds2

About (3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one

(3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one (PubChem CID 124503796) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one
PubChem CID124503796
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one
SMILESCc1ccc([C@H]2[C@H](N)C(=O)N2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18N2O3/c1-11-2-4-12(5-3-11)17-16(19)18(21)20(17)13-6-7-14-15(10-13)23-9-8-22-14/h2-7,10,16-17H,8-9,19H2,1H3/t16-,17-/m0/s1
InChIKeyWUFXNXVFGOJCOL-IRXDYDNUSA-N
XLogP2.18
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)azetidin-2-one
CID 102536959
(3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one
CID 124503824
(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
3-amino-1-(3-methylphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 102536923
(3R,4R)-3-amino-4-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one
CID 124503817
(3R,4S)-3-amino-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503614
(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
(3S,4S)-3-amino-1-(4-ethoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 124504187
(3R,4R)-3-amino-4-(4-bromophenyl)-1-(3,4-dimethylphenyl)azetidin-2-one
CID 124503973
(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-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one?
The IUPAC name of (3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one (CID 124503796) is (3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one?
The canonical SMILES for (3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one is Cc1ccc([C@H]2[C@H](N)C(=O)N2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one?
The InChIKey is WUFXNXVFGOJCOL-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-11-2-4-12(5-3-11)17-16(19)18(21)20(17)13-6-7-14-15(10-13)23-9-8-22-14/h2-7,10,16-17H,8-9,19H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one?
(3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one has a molecular weight of 310.35 g/mol, XLogP of 2.18, 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-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one is sourced from PubChem (CID 124503796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).