4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid

C12H23NO4 — CID 103034724

IUPAC4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid
SMILESCOC(C)(C)CCN(C)C1COCC1C(=O)O
InChIInChI=1S/C12H23NO4/c1-12(2,16-4)5-6-13(3)10-8-17-7-9(10)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyPGRJOQNHPUGWGR-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.83
Rot. Bonds6

About 4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid

4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid (PubChem CID 103034724) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid
PubChem CID103034724
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid
SMILESCOC(C)(C)CCN(C)C1COCC1C(=O)O
InChIInChI=1S/C12H23NO4/c1-12(2,16-4)5-6-13(3)10-8-17-7-9(10)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyPGRJOQNHPUGWGR-UHFFFAOYSA-N
XLogP0.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-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 4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid (CID 103034724) is 4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid is COC(C)(C)CCN(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid?
The InChIKey is PGRJOQNHPUGWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,16-4)5-6-13(3)10-8-17-7-9(10)11(14)15/h9-10H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid?
4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-3-methylbutyl)-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 103034724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).