3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C13H16N2O6 — CID 134249691

IUPAC3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)(N2C(=O)C=CC2=O)C1
InChIInChI=1S/C13H16N2O6/c1-12(2,3)21-11(20)14-6-13(7-14,10(18)19)15-8(16)4-5-9(15)17/h4-5H,6-7H2,1-3H3,(H,18,19)
InChIKeyBSRCYEKOUFYHBI-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.01
Rot. Bonds2

About 3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 134249691) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
PubChem CID134249691
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)(N2C(=O)C=CC2=O)C1
InChIInChI=1S/C13H16N2O6/c1-12(2,3)21-11(20)14-6-13(7-14,10(18)19)15-8(16)4-5-9(15)17/h4-5H,6-7H2,1-3H3,(H,18,19)
InChIKeyBSRCYEKOUFYHBI-UHFFFAOYSA-N
XLogP-0.01
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid 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

Mal-L-PA-NH-Boc
CID 89910547
3-[2-(2,5-Dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 90458546
(R)-3-(Boc-amino)-2-(2,5-dioxo-2,5-dihydro-1-pyrrolyl)propanoic Acid
CID 118506993
(R)-3-((tert-Butoxycarbonyl)amino)-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
CID 127239841
3-[[(Z)-3-carboxyprop-2-enoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 134249152
3-(2,5-Dioxopyrrol-1-yl)azetidine-3-carboxylic acid
CID 134249524
2-(2,5-Dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 134258013
3-(3-Carboxyprop-2-enoylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 138674233
3-(2,5-Dioxopyrrol-1-yl)-1-[hydroxy(methyl)boranyl]azetidine-3-carboxylic acid
CID 141678541
Mal-L-Dap(Boc, t-BuOAc)-OH
CID 156230771
3-(2,5-Dioxopyrrol-1-yl)-1-methylazetidine-3-carboxylic acid;methane;phosphane
CID 158348981
3-(2,5-Dioxopyrrol-1-yl)-1-methylazetidine-3-carboxylic acid
CID 158348982

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 134249691) is 3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(=O)O)(N2C(=O)C=CC2=O)C1.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The InChIKey is BSRCYEKOUFYHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-12(2,3)21-11(20)14-6-13(7-14,10(18)19)15-8(16)4-5-9(15)17/h4-5H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 134249691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).