4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C11H17NO5 — CID 77218696

IUPAC4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCCOC(=O)C=CC1COC(C)(C)N1C(=O)O
InChIInChI=1S/C11H17NO5/c1-4-16-9(13)6-5-8-7-17-11(2,3)12(8)10(14)15/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyAGQXWIGQCHSJSU-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.22
Rot. Bonds3

About 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 77218696) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID77218696
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCCOC(=O)C=CC1COC(C)(C)N1C(=O)O
InChIInChI=1S/C11H17NO5/c1-4-16-9(13)6-5-8-7-17-11(2,3)12(8)10(14)15/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyAGQXWIGQCHSJSU-UHFFFAOYSA-N
XLogP1.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 77218696) is 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CCOC(=O)C=CC1COC(C)(C)N1C(=O)O.
What is the InChIKey of 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is AGQXWIGQCHSJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-4-16-9(13)6-5-8-7-17-11(2,3)12(8)10(14)15/h5-6,8H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 77218696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).