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

C16H13ClN2O3 — CID 124503706

IUPAC(3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one
SMILESN[C@H]1C(=O)N(c2ccc3c(c2)OCO3)[C@H]1c1ccccc1Cl
InChIInChI=1S/C16H13ClN2O3/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+/m1/s1
InChIKeyOLQZIYDWPMCWQJ-CABCVRRESA-N
MW316.74 g/mol
LogP2.48
Rot. Bonds2

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

(3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one (PubChem CID 124503706) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one
PubChem CID124503706
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name(3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one
SMILESN[C@H]1C(=O)N(c2ccc3c(c2)OCO3)[C@H]1c1ccccc1Cl
InChIInChI=1S/C16H13ClN2O3/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+/m1/s1
InChIKeyOLQZIYDWPMCWQJ-CABCVRRESA-N
XLogP2.48
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-amino-4-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one
CID 124503817
(3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one
CID 124503716
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
(3S,4R)-3-amino-4-(2-chlorophenyl)-1-(3,4-dimethylphenyl)azetidin-2-one
CID 124503983
3-amino-1-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)azetidin-2-one
CID 102536959
(3R,4S)-3-amino-4-(2-chlorophenyl)-1-(3-methylphenyl)azetidin-2-one
CID 124503552
3-amino-4-(2-chlorophenyl)-1-(3-fluorophenyl)azetidin-2-one
CID 102536978
(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
3-amino-4-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)azetidin-2-one
CID 102536977
(3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one
CID 124503796
(3R,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503645

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one (CID 124503706) is (3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one is N[C@H]1C(=O)N(c2ccc3c(c2)OCO3)[C@H]1c1ccccc1Cl.
What is the InChIKey of (3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one?
The InChIKey is OLQZIYDWPMCWQJ-CABCVRRESA-N. The full InChI is InChI=1S/C16H13ClN2O3/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+/m1/s1.
What are the key properties of (3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one?
(3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one has a molecular weight of 316.74 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one is sourced from PubChem (CID 124503706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).