4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid

C12H21NO3S — CID 107133723

IUPAC4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
SMILESCCN(CC1CCSC1)C1COCC1C(=O)O
InChIInChI=1S/C12H21NO3S/c1-2-13(5-9-3-4-17-8-9)11-7-16-6-10(11)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyWXIPQFFEGIKYBG-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.16
Rot. Bonds5

About 4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid

4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid (PubChem CID 107133723) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
PubChem CID107133723
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
SMILESCCN(CC1CCSC1)C1COCC1C(=O)O
InChIInChI=1S/C12H21NO3S/c1-2-13(5-9-3-4-17-8-9)11-7-16-6-10(11)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyWXIPQFFEGIKYBG-UHFFFAOYSA-N
XLogP1.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 107133724
4-[cyclopropylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253255
4-[propyl(thiolan-3-ylmethylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 107297361
4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid
CID 66245719
4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid
CID 66253306
4-[cycloheptylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66252514
4-[ethyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]oxolane-3-carboxylic acid
CID 102899238
4-[ethyl(3-methylbutyl)amino]oxolane-3-carboxylic acid
CID 66245116
4-[3-ethoxypropyl(ethyl)amino]oxolane-3-carboxylic acid
CID 66246291
4-[[2-(azetidin-1-yl)-2-oxoethyl]-ethylamino]oxolane-3-carboxylic acid
CID 66246691
4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid
CID 66247455
4-[ethyl-[3-(ethylamino)-3-oxopropyl]amino]oxolane-3-carboxylic acid
CID 66247672

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid (CID 107133723) is 4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid is CCN(CC1CCSC1)C1COCC1C(=O)O.
What is the InChIKey of 4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid?
The InChIKey is WXIPQFFEGIKYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-2-13(5-9-3-4-17-8-9)11-7-16-6-10(11)12(14)15/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid?
4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid has a molecular weight of 259.37 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 107133723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).