[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate

C23H25NO5 — CID 10524734

IUPAC[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@@H]1OC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C23H25NO5/c1-15(25)27-21-18(24(22(21)26)14-16-10-6-4-7-11-16)20-19(28-23(2,3)29-20)17-12-8-5-9-13-17/h4-13,18-21H,14H2,1-3H3/t18-,19-,20-,21+/m0/s1
InChIKeyXMHVEKAWHBPMAA-XSDIEEQYSA-N
MW395.46 g/mol
LogP3.22
Rot. Bonds5

About [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate

[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate (PubChem CID 10524734) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
PubChem CID10524734
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N(Cc2ccccc2)[C@H]1[C@@H]1OC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C23H25NO5/c1-15(25)27-21-18(24(22(21)26)14-16-10-6-4-7-11-16)20-19(28-23(2,3)29-20)17-12-8-5-9-13-17/h4-13,18-21H,14H2,1-3H3/t18-,19-,20-,21+/m0/s1
InChIKeyXMHVEKAWHBPMAA-XSDIEEQYSA-N
XLogP3.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate?
The IUPAC name of [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate (CID 10524734) is [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate.
What is the SMILES notation for [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate?
The canonical SMILES for [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-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]1OC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate?
The InChIKey is XMHVEKAWHBPMAA-XSDIEEQYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-15(25)27-21-18(24(22(21)26)14-16-10-6-4-7-11-16)20-19(28-23(2,3)29-20)17-12-8-5-9-13-17/h4-13,18-21H,14H2,1-3H3/t18-,19-,20-,21+/m0/s1.
What are the key properties of [(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate?
[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate has a molecular weight of 395.46 g/mol, XLogP of 3.22, 5 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,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate is sourced from PubChem (CID 10524734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).