4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid

C13H22N2O3 — CID 66245119

IUPAC4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(CCC(C)(C)C#N)C1COCC1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-4-15(6-5-13(2,3)9-14)11-8-18-7-10(11)12(16)17/h10-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyJYQQJWLONNXKGN-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.35
Rot. Bonds6

About 4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid

4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid (PubChem CID 66245119) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid
PubChem CID66245119
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(CCC(C)(C)C#N)C1COCC1C(=O)O
InChIInChI=1S/C13H22N2O3/c1-4-15(6-5-13(2,3)9-14)11-8-18-7-10(11)12(16)17/h10-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyJYQQJWLONNXKGN-UHFFFAOYSA-N
XLogP1.35
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3-cyano-3-methylbutyl)-ethylamino]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

Related Compounds

4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid
CID 66247455
4-[ethyl(3-methylbutyl)amino]oxolane-3-carboxylic acid
CID 66245116
4-[ethyl-[3-(ethylamino)-3-oxopropyl]amino]oxolane-3-carboxylic acid
CID 66247672
4-[3-ethoxypropyl(ethyl)amino]oxolane-3-carboxylic acid
CID 66246291
4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid
CID 103090479
4-[ethyl(2-pyrrolidin-1-ylethyl)amino]oxolane-3-carboxylic acid
CID 66244916
4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253813
4-[cyclopropylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253255
4-[[2-(azetidin-1-yl)-2-oxoethyl]-ethylamino]oxolane-3-carboxylic acid
CID 66246691
4-[2-cyclopentylethyl(propyl)amino]oxolane-3-carboxylic acid
CID 114191556
4-[cyclopentyl(ethyl)amino]-2,2-dimethylbutanenitrile
CID 65251709
4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 66247880

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid (CID 66245119) is 4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid is CCN(CCC(C)(C)C#N)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is JYQQJWLONNXKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-15(6-5-13(2,3)9-14)11-8-18-7-10(11)12(16)17/h10-11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid?
4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66245119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).