(3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one

C17H13F3N2O3 — CID 124503645

IUPAC(3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
SMILESN[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)10-2-1-3-11(7-10)22-15(14(21)16(22)23)9-4-5-12-13(6-9)25-8-24-12/h1-7,14-15H,8,21H2/t14-,15-/m1/s1
InChIKeyAXFBDAJPLDJTAB-HUUCEWRRSA-N
MW350.30 g/mol
LogP2.85
Rot. Bonds2

About (3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one

(3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one (PubChem CID 124503645) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is (3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
PubChem CID124503645
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name(3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
SMILESN[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)10-2-1-3-11(7-10)22-15(14(21)16(22)23)9-4-5-12-13(6-9)25-8-24-12/h1-7,14-15H,8,21H2/t14-,15-/m1/s1
InChIKeyAXFBDAJPLDJTAB-HUUCEWRRSA-N
XLogP2.85
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)azetidin-2-one
CID 102536977
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 1046154
3-amino-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 102536951
(3S,4R)-3-amino-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503651
(3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one
CID 124503589
3-amino-1-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)azetidin-2-one
CID 102536959
3-amino-1-(3-methylphenyl)-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 102536933
(3S,4R)-3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503659
(3S,4S)-3-amino-1-(3-methylphenyl)-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503570
(3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one
CID 124504201
(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 (3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one?
The IUPAC name of (3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one (CID 124503645) is (3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one?
The canonical SMILES for (3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one is N[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one?
The InChIKey is AXFBDAJPLDJTAB-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c18-17(19,20)10-2-1-3-11(7-10)22-15(14(21)16(22)23)9-4-5-12-13(6-9)25-8-24-12/h1-7,14-15H,8,21H2/t14-,15-/m1/s1.
What are the key properties of (3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one?
(3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one has a molecular weight of 350.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one is sourced from PubChem (CID 124503645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).