4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid

C10H16N2O3 — CID 66247455

IUPAC4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid
SMILESCCN(CCC#N)C1COCC1C(=O)O
InChIInChI=1S/C10H16N2O3/c1-2-12(5-3-4-11)9-7-15-6-8(9)10(13)14/h8-9H,2-3,5-7H2,1H3,(H,13,14)
InChIKeySWMZUYWDDLYAMQ-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.32
Rot. Bonds5

About 4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid

4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid (PubChem CID 66247455) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid
PubChem CID66247455
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid
SMILESCCN(CCC#N)C1COCC1C(=O)O
InChIInChI=1S/C10H16N2O3/c1-2-12(5-3-4-11)9-7-15-6-8(9)10(13)14/h8-9H,2-3,5-7H2,1H3,(H,13,14)
InChIKeySWMZUYWDDLYAMQ-UHFFFAOYSA-N
XLogP0.32
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-cyano-3-methylbutyl)-ethylamino]oxolane-3-carboxylic acid
CID 66245119
4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid
CID 66251544
4-[ethyl(3-methylbutyl)amino]oxolane-3-carboxylic acid
CID 66245116
4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253813
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-[cyclopropylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253255
4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid
CID 66247828
4-[[2-(azetidin-1-yl)-2-oxoethyl]-ethylamino]oxolane-3-carboxylic acid
CID 66246691
4-[ethyl(2-pyridin-2-ylethyl)amino]oxolane-3-carboxylic acid
CID 66245310

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid (CID 66247455) is 4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid is CCN(CCC#N)C1COCC1C(=O)O.
What is the InChIKey of 4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid?
The InChIKey is SWMZUYWDDLYAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-2-12(5-3-4-11)9-7-15-6-8(9)10(13)14/h8-9H,2-3,5-7H2,1H3,(H,13,14).
What are the key properties of 4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid?
4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66247455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).