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

C17H21NO6 — CID 10871377

IUPAC[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate
SMILESCOc1ccc(N2C(=O)[C@H](OC(C)=O)[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C17H21NO6/c1-10(19)23-15-14(13-9-22-17(2,3)24-13)18(16(15)20)11-5-7-12(21-4)8-6-11/h5-8,13-15H,9H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyOVYOJVALBIYHSJ-QLFBSQMISA-N
MW335.36 g/mol
LogP1.49
Rot. Bonds4

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

[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate (PubChem CID 10871377) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is [(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate
PubChem CID10871377
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate
SMILESCOc1ccc(N2C(=O)[C@H](OC(C)=O)[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C17H21NO6/c1-10(19)23-15-14(13-9-22-17(2,3)24-13)18(16(15)20)11-5-7-12(21-4)8-6-11/h5-8,13-15H,9H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyOVYOJVALBIYHSJ-QLFBSQMISA-N
XLogP1.49
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate?
The IUPAC name of [(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate (CID 10871377) is [(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate.
What is the SMILES notation for [(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate?
The canonical SMILES for [(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate is COc1ccc(N2C(=O)[C@H](OC(C)=O)[C@@H]2[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of [(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate?
The InChIKey is OVYOJVALBIYHSJ-QLFBSQMISA-N. The full InChI is InChI=1S/C17H21NO6/c1-10(19)23-15-14(13-9-22-17(2,3)24-13)18(16(15)20)11-5-7-12(21-4)8-6-11/h5-8,13-15H,9H2,1-4H3/t13-,14+,15-/m1/s1.
What are the key properties of [(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate?
[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate has a molecular weight of 335.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate is sourced from PubChem (CID 10871377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).