2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid

C16H17NO5 — CID 87881633

IUPAC2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid
SMILESC#CCON1C(C2C=CC=CC2=C=O)C(C(=O)O)OC1(C)C
InChIInChI=1S/C16H17NO5/c1-4-9-21-17-13(12-8-6-5-7-11(12)10-18)14(15(19)20)22-16(17,2)3/h1,5-8,12-14H,9H2,2-3H3,(H,19,20)
InChIKeyBYGOJVWBAKDGJE-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.94
Rot. Bonds4

About 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid

2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid (PubChem CID 87881633) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid
PubChem CID87881633
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid
SMILESC#CCON1C(C2C=CC=CC2=C=O)C(C(=O)O)OC1(C)C
InChIInChI=1S/C16H17NO5/c1-4-9-21-17-13(12-8-6-5-7-11(12)10-18)14(15(19)20)22-16(17,2)3/h1,5-8,12-14H,9H2,2-3H3,(H,19,20)
InChIKeyBYGOJVWBAKDGJE-UHFFFAOYSA-N
XLogP0.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-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 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid (CID 87881633) is 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid is C#CCON1C(C2C=CC=CC2=C=O)C(C(=O)O)OC1(C)C.
What is the InChIKey of 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is BYGOJVWBAKDGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-4-9-21-17-13(12-8-6-5-7-11(12)10-18)14(15(19)20)22-16(17,2)3/h1,5-8,12-14H,9H2,2-3H3,(H,19,20).
What are the key properties of 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid?
2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-3-prop-2-ynoxy-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 87881633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).