(4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid

C23H26N2O7 — CID 70366066

IUPAC(4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid
SMILESCCC(=O)O.COc1ccc(COC(=O)CC2(NC(=O)c3ccccc3)NCC2=O)cc1
InChIInChI=1S/C20H20N2O5.C3H6O2/c1-26-16-9-7-14(8-10-16)13-27-18(24)11-20(17(23)12-21-20)22-19(25)15-5-3-2-4-6-15;1-2-3(4)5/h2-10,21H,11-13H2,1H3,(H,22,25);2H2,1H3,(H,4,5)
InChIKeyYXHIEAOJNBWHQA-UHFFFAOYSA-N
MW442.47 g/mol
LogP1.91
Rot. Bonds8

About (4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid

(4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid (PubChem CID 70366066) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid
PubChem CID70366066
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name(4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid
SMILESCCC(=O)O.COc1ccc(COC(=O)CC2(NC(=O)c3ccccc3)NCC2=O)cc1
InChIInChI=1S/C20H20N2O5.C3H6O2/c1-26-16-9-7-14(8-10-16)13-27-18(24)11-20(17(23)12-21-20)22-19(25)15-5-3-2-4-6-15;1-2-3(4)5/h2-10,21H,11-13H2,1H3,(H,22,25);2H2,1H3,(H,4,5)
InChIKeyYXHIEAOJNBWHQA-UHFFFAOYSA-N
XLogP1.91
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxyphenyl)methyl 2-(4-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid
CID 67699249
(4-methoxyphenyl)methyl 2-(1-aminocyclohexyl)acetate
CID 64701200
(4-methoxyphenyl)methyl 2-[1-(iodomethyl)cyclopropyl]acetate
CID 159308487
N-[dideuterio-(4-methoxyphenyl)methoxy]benzamide
CID 10038175
(4-methylsulfanylphenyl)methyl 2-benzamidoacetate
CID 7783424
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
(4-methoxyphenyl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 16578596
benzyl 2-benzamidoacetate;ethane
CID 142836612
benzyl propanoate;methyl benzoate
CID 70307580
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038
benzyl 4-(4-methoxyphenyl)-4-oxobutanoate
CID 14321218

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid?
The IUPAC name of (4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid (CID 70366066) is (4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid?
The canonical SMILES for (4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid is CCC(=O)O.COc1ccc(COC(=O)CC2(NC(=O)c3ccccc3)NCC2=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid?
The InChIKey is YXHIEAOJNBWHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5.C3H6O2/c1-26-16-9-7-14(8-10-16)13-27-18(24)11-20(17(23)12-21-20)22-19(25)15-5-3-2-4-6-15;1-2-3(4)5/h2-10,21H,11-13H2,1H3,(H,22,25);2H2,1H3,(H,4,5).
What are the key properties of (4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid?
(4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid has a molecular weight of 442.47 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-(2-benzamido-3-oxoazetidin-2-yl)acetate;propanoic acid is sourced from PubChem (CID 70366066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).