3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid

C13H24N2O3 — CID 55170671

IUPAC3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid
SMILESCN1CCC(CN(C)CC2(C(=O)O)CCOC2)C1
InChIInChI=1S/C13H24N2O3/c1-14-5-3-11(7-14)8-15(2)9-13(12(16)17)4-6-18-10-13/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyNCEHCBOAPNQYNE-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.36
Rot. Bonds5

About 3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid

3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid (PubChem CID 55170671) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid
PubChem CID55170671
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid
SMILESCN1CCC(CN(C)CC2(C(=O)O)CCOC2)C1
InChIInChI=1S/C13H24N2O3/c1-14-5-3-11(7-14)8-15(2)9-13(12(16)17)4-6-18-10-13/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyNCEHCBOAPNQYNE-UHFFFAOYSA-N
XLogP0.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid (CID 55170671) is 3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid is CN1CCC(CN(C)CC2(C(=O)O)CCOC2)C1.
What is the InChIKey of 3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid?
The InChIKey is NCEHCBOAPNQYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-14-5-3-11(7-14)8-15(2)9-13(12(16)17)4-6-18-10-13/h11H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid?
3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 55170671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).