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

C19H23NO6 — CID 67933052

IUPACmethyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate
SMILESCOC(=O)CC1(C[C@@H]2[C@@H](C(C)=O)C(=O)N2Cc2ccccc2)OCCO1
InChIInChI=1S/C19H23NO6/c1-13(21)17-15(10-19(11-16(22)24-2)25-8-9-26-19)20(18(17)23)12-14-6-4-3-5-7-14/h3-7,15,17H,8-12H2,1-2H3/t15-,17-/m1/s1
InChIKeyYKVYOKKLPOIYFN-NVXWUHKLSA-N
MW361.39 g/mol
LogP1.30
Rot. Bonds7

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

methyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate (PubChem CID 67933052) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate
PubChem CID67933052
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namemethyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate
SMILESCOC(=O)CC1(C[C@@H]2[C@@H](C(C)=O)C(=O)N2Cc2ccccc2)OCCO1
InChIInChI=1S/C19H23NO6/c1-13(21)17-15(10-19(11-16(22)24-2)25-8-9-26-19)20(18(17)23)12-14-6-4-3-5-7-14/h3-7,15,17H,8-12H2,1-2H3/t15-,17-/m1/s1
InChIKeyYKVYOKKLPOIYFN-NVXWUHKLSA-N
XLogP1.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate?
The IUPAC name of methyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate (CID 67933052) is methyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate is COC(=O)CC1(C[C@@H]2[C@@H](C(C)=O)C(=O)N2Cc2ccccc2)OCCO1.
What is the InChIKey of methyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate?
The InChIKey is YKVYOKKLPOIYFN-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H23NO6/c1-13(21)17-15(10-19(11-16(22)24-2)25-8-9-26-19)20(18(17)23)12-14-6-4-3-5-7-14/h3-7,15,17H,8-12H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of methyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate?
methyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate has a molecular weight of 361.39 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(2R,3S)-3-acetyl-1-benzyl-4-oxoazetidin-2-yl]methyl]-1,3-dioxolan-2-yl]acetate is sourced from PubChem (CID 67933052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).