3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid

C13H23NO3 — CID 63746748

IUPAC3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid
SMILESCC1(C)CCCN1CC1(C(=O)O)CCCOC1
InChIInChI=1S/C13H23NO3/c1-12(2)5-3-7-14(12)9-13(11(15)16)6-4-8-17-10-13/h3-10H2,1-2H3,(H,15,16)
InChIKeyIYROGEAQLJESGS-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.74
Rot. Bonds3

About 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid

3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid (PubChem CID 63746748) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid
PubChem CID63746748
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid
SMILESCC1(C)CCCN1CC1(C(=O)O)CCCOC1
InChIInChI=1S/C13H23NO3/c1-12(2)5-3-7-14(12)9-13(11(15)16)6-4-8-17-10-13/h3-10H2,1-2H3,(H,15,16)
InChIKeyIYROGEAQLJESGS-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid (CID 63746748) is 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid is CC1(C)CCCN1CC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid?
The InChIKey is IYROGEAQLJESGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-12(2)5-3-7-14(12)9-13(11(15)16)6-4-8-17-10-13/h3-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid?
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 63746748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).