(4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate

C18H18N2O9 — CID 54431472

IUPAC(4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate
SMILESCC(=O)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1NC(=O)C1C1(C)COC(=O)O1
InChIInChI=1S/C18H18N2O9/c1-9(21)12(14-13(15(22)19-14)18(2)8-28-17(24)29-18)16(23)27-7-10-3-5-11(6-4-10)20(25)26/h3-6,12-14H,7-8H2,1-2H3,(H,19,22)
InChIKeyWHTWFDOJMWIMKV-UHFFFAOYSA-N
MW406.35 g/mol
LogP0.88
Rot. Bonds7

About (4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate

(4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate (PubChem CID 54431472) has the molecular formula C18H18N2O9 and a molecular weight of 406.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate
PubChem CID54431472
Molecular FormulaC18H18N2O9
Molecular Weight406.35 g/mol
Exact Mass406.10
IUPAC Name(4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate
SMILESCC(=O)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1NC(=O)C1C1(C)COC(=O)O1
InChIInChI=1S/C18H18N2O9/c1-9(21)12(14-13(15(22)19-14)18(2)8-28-17(24)29-18)16(23)27-7-10-3-5-11(6-4-10)20(25)26/h3-6,12-14H,7-8H2,1-2H3,(H,19,22)
InChIKeyWHTWFDOJMWIMKV-UHFFFAOYSA-N
XLogP0.88
TPSA151.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54010568
(4-nitrophenyl)methyl 3-(1-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 70501517
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
CID 54172781
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464
(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
CID 11003342
(4-nitrophenyl)methyl (4R)-2-diazo-4-[(3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 135745735
(4-nitrophenyl)methyl 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate
CID 155229433
(4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 142660005
1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
CID 70552714

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate?
The IUPAC name of (4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate (CID 54431472) is (4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate is CC(=O)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1NC(=O)C1C1(C)COC(=O)O1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate?
The InChIKey is WHTWFDOJMWIMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O9/c1-9(21)12(14-13(15(22)19-14)18(2)8-28-17(24)29-18)16(23)27-7-10-3-5-11(6-4-10)20(25)26/h3-6,12-14H,7-8H2,1-2H3,(H,19,22).
What are the key properties of (4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate?
(4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate has a molecular weight of 406.35 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-4-oxoazetidin-2-yl]-3-oxobutanoate is sourced from PubChem (CID 54431472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).