(3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one

C19H21NO4 — CID 10853650

IUPAC(3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one
SMILESCOC(OC)[C@@H]1[C@H](Oc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H21NO4/c1-22-19(23-2)16-17(24-15-11-7-4-8-12-15)18(21)20(16)13-14-9-5-3-6-10-14/h3-12,16-17,19H,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyBONJTKAKWAGUFR-IRXDYDNUSA-N
MW327.38 g/mol
LogP2.46
Rot. Bonds7

About (3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one

(3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one (PubChem CID 10853650) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one
PubChem CID10853650
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one
SMILESCOC(OC)[C@@H]1[C@H](Oc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H21NO4/c1-22-19(23-2)16-17(24-15-11-7-4-8-12-15)18(21)20(16)13-14-9-5-3-6-10-14/h3-12,16-17,19H,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyBONJTKAKWAGUFR-IRXDYDNUSA-N
XLogP2.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one (CID 10853650) is (3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one is COC(OC)[C@@H]1[C@H](Oc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one?
The InChIKey is BONJTKAKWAGUFR-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H21NO4/c1-22-19(23-2)16-17(24-15-11-7-4-8-12-15)18(21)20(16)13-14-9-5-3-6-10-14/h3-12,16-17,19H,13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one?
(3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one has a molecular weight of 327.38 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-(dimethoxymethyl)-3-phenoxyazetidin-2-one is sourced from PubChem (CID 10853650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).