[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate

C17H21NO5 — CID 10519660

IUPAC[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H21NO5/c1-11(19)22-15-14(13-10-21-17(2,3)23-13)18(16(15)20)9-12-7-5-4-6-8-12/h4-8,13-15H,9-10H2,1-3H3/t13-,14+,15-/m1/s1
InChIKeyLICJVKNWDACBMK-QLFBSQMISA-N
MW319.36 g/mol
LogP1.48
Rot. Bonds4

About [(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate

[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate (PubChem CID 10519660) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
PubChem CID10519660
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H21NO5/c1-11(19)22-15-14(13-10-21-17(2,3)23-13)18(16(15)20)9-12-7-5-4-6-8-12/h4-8,13-15H,9-10H2,1-3H3/t13-,14+,15-/m1/s1
InChIKeyLICJVKNWDACBMK-QLFBSQMISA-N
XLogP1.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate with MolForge

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Related Compounds

[(2R)-2-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 390824
[3-[benzyl(methyl)amino]azetidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 121559926
(6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone
CID 126834002
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67833772
2-(3-(Acetyloxy)-1-benzyl-4-oxo-2-azetidinyl)-2-(benzyloxy)ethyl (acetyloxy)acetate
CID 496414
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
(4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidine-2,3-dione
CID 11357834
[(2R)-2-[(2R,3S)-3-acetyloxy-4-oxo-1-[(1R)-1-phenylethyl]azetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 15386263
tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15675090
(3S,4S)-3-acetyl-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 53391674
(3R,4R)-3-acetyl-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 101777507
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate?
The IUPAC name of [(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate (CID 10519660) is [(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate.
What is the SMILES notation for [(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate?
The canonical SMILES for [(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate is CC(=O)O[C@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate?
The InChIKey is LICJVKNWDACBMK-QLFBSQMISA-N. The full InChI is InChI=1S/C17H21NO5/c1-11(19)22-15-14(13-10-21-17(2,3)23-13)18(16(15)20)9-12-7-5-4-6-8-12/h4-8,13-15H,9-10H2,1-3H3/t13-,14+,15-/m1/s1.
What are the key properties of [(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate?
[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate has a molecular weight of 319.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate is sourced from PubChem (CID 10519660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).