4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid

C13H23NO3 — CID 55066715

IUPAC4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid
SMILESCCC1CCCN1CC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H23NO3/c1-2-11-4-3-7-14(11)10-13(12(15)16)5-8-17-9-6-13/h11H,2-10H2,1H3,(H,15,16)
InChIKeySILKOQMKJSEAAL-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.74
Rot. Bonds4

About 4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid

4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid (PubChem CID 55066715) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid
PubChem CID55066715
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid
SMILESCCC1CCCN1CC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H23NO3/c1-2-11-4-3-7-14(11)10-13(12(15)16)5-8-17-9-6-13/h11H,2-10H2,1H3,(H,15,16)
InChIKeySILKOQMKJSEAAL-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid (CID 55066715) is 4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid is CCC1CCCN1CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is SILKOQMKJSEAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-2-11-4-3-7-14(11)10-13(12(15)16)5-8-17-9-6-13/h11H,2-10H2,1H3,(H,15,16).
What are the key properties of 4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid?
4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 55066715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).