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

C17H15ClN2O3 — CID 124503824

IUPAC(3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one
SMILESN[C@@H]1C(=O)N(c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O3/c18-11-3-1-10(2-4-11)16-15(19)17(21)20(16)12-5-6-13-14(9-12)23-8-7-22-13/h1-6,9,15-16H,7-8,19H2/t15-,16-/m0/s1
InChIKeyPIMJTRDBCKDLPU-HOTGVXAUSA-N
MW330.77 g/mol
LogP2.53
Rot. Bonds2

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

(3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one (PubChem CID 124503824) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is (3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one
PubChem CID124503824
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name(3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one
SMILESN[C@@H]1C(=O)N(c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O3/c18-11-3-1-10(2-4-11)16-15(19)17(21)20(16)12-5-6-13-14(9-12)23-8-7-22-13/h1-6,9,15-16H,7-8,19H2/t15-,16-/m0/s1
InChIKeyPIMJTRDBCKDLPU-HOTGVXAUSA-N
XLogP2.53
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one with MolForge

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Related Compounds

(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-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
(3S,4R)-3-amino-1,4-bis(4-chlorophenyl)azetidin-2-one
CID 124504103
(3R,4R)-3-amino-4-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one
CID 124503817
3-amino-1-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)azetidin-2-one
CID 102536959
(3R,4R)-3-amino-4-(4-bromophenyl)-1-(4-chlorophenyl)azetidin-2-one
CID 124504085
(3R,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-chlorophenyl)azetidin-2-one
CID 124503706
3-amino-4-(4-chlorophenyl)-1-(3-methylphenyl)azetidin-2-one
CID 102536930
(3S,4S)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)azetidin-2-one
CID 124503589
3-amino-1-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 102537065
(3S,4S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)azetidin-2-one
CID 124503716
(3R,4R)-3-amino-4-(3-chlorophenyl)-1-(4-chlorophenyl)azetidin-2-one
CID 124504101

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one?
The IUPAC name of (3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one (CID 124503824) is (3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one?
The canonical SMILES for (3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one is N[C@@H]1C(=O)N(c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one?
The InChIKey is PIMJTRDBCKDLPU-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c18-11-3-1-10(2-4-11)16-15(19)17(21)20(16)12-5-6-13-14(9-12)23-8-7-22-13/h1-6,9,15-16H,7-8,19H2/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one?
(3S,4S)-3-amino-4-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one has a molecular weight of 330.77 g/mol, XLogP of 2.53, 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-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-2-one is sourced from PubChem (CID 124503824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).