3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C12H19NO6 — CID 57415884

IUPAC3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO6/c1-5-18-9(16)12(8(14)15)6-13(7-12)10(17)19-11(2,3)4/h5-7H2,1-4H3,(H,14,15)
InChIKeyRCWFRIPIIZSBEJ-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.87
Rot. Bonds3

About 3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 57415884) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
PubChem CID57415884
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Name3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO6/c1-5-18-9(16)12(8(14)15)6-13(7-12)10(17)19-11(2,3)4/h5-7H2,1-4H3,(H,14,15)
InChIKeyRCWFRIPIIZSBEJ-UHFFFAOYSA-N
XLogP0.87
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-ethoxycarbonyl-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

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 57415884) is 3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CCOC(=O)C1(C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The InChIKey is RCWFRIPIIZSBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-5-18-9(16)12(8(14)15)6-13(7-12)10(17)19-11(2,3)4/h5-7H2,1-4H3,(H,14,15).
What are the key properties of 3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57415884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).