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

C16H13FN2O3 — CID 124503716

IUPAC(3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one
SMILESN[C@@H]1C(=O)N(c2ccc3c(c2)OCO3)[C@H]1c1ccccc1F
InChIInChI=1S/C16H13FN2O3/c17-11-4-2-1-3-10(11)15-14(18)16(20)19(15)9-5-6-12-13(7-9)22-8-21-12/h1-7,14-15H,8,18H2/t14-,15-/m0/s1
InChIKeyAWPFYJLERJRASB-GJZGRUSLSA-N
MW300.29 g/mol
LogP1.97
Rot. Bonds2

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

(3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one (PubChem CID 124503716) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is (3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one
PubChem CID124503716
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name(3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one
SMILESN[C@@H]1C(=O)N(c2ccc3c(c2)OCO3)[C@H]1c1ccccc1F
InChIInChI=1S/C16H13FN2O3/c17-11-4-2-1-3-10(11)15-14(18)16(20)19(15)9-5-6-12-13(7-9)22-8-21-12/h1-7,14-15H,8,18H2/t14-,15-/m0/s1
InChIKeyAWPFYJLERJRASB-GJZGRUSLSA-N
XLogP1.97
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one
CID 124503706
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
(3R,4R)-3-amino-4-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one
CID 124503817
(3R,4R)-3-amino-4-(2-fluorophenyl)-1-(4-methylphenyl)azetidin-2-one
CID 124503605
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
(3S,4R)-3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503659
(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-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503645
(3R,4S)-3-amino-1-(4-ethoxyphenyl)-4-(2-fluorophenyl)azetidin-2-one
CID 124504219
(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,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one?
The IUPAC name of (3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one (CID 124503716) is (3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one?
The canonical SMILES for (3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one is N[C@@H]1C(=O)N(c2ccc3c(c2)OCO3)[C@H]1c1ccccc1F.
What is the InChIKey of (3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one?
The InChIKey is AWPFYJLERJRASB-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H13FN2O3/c17-11-4-2-1-3-10(11)15-14(18)16(20)19(15)9-5-6-12-13(7-9)22-8-21-12/h1-7,14-15H,8,18H2/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one?
(3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one has a molecular weight of 300.29 g/mol, XLogP of 1.97, 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-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one is sourced from PubChem (CID 124503716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).