3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid

C13H24N2O3 — CID 116912908

IUPAC3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid
SMILESCN1CCCC(C(N(C)C)C2(C(=O)O)COC2)C1
InChIInChI=1S/C13H24N2O3/c1-14(2)11(10-5-4-6-15(3)7-10)13(12(16)17)8-18-9-13/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyGNVQQZIGFQXPKG-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.36
Rot. Bonds4

About 3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid

3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid (PubChem CID 116912908) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid
PubChem CID116912908
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid
SMILESCN1CCCC(C(N(C)C)C2(C(=O)O)COC2)C1
InChIInChI=1S/C13H24N2O3/c1-14(2)11(10-5-4-6-15(3)7-10)13(12(16)17)8-18-9-13/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyGNVQQZIGFQXPKG-UHFFFAOYSA-N
XLogP0.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

1-[dimethylamino-(1-methylpiperidin-3-yl)methyl]cyclobutane-1-carboxylic acid
CID 116912640
methyl 1-[dimethylamino-(1-methylpiperidin-3-yl)methyl]cyclopropane-1-carboxylate
CID 116912790
2-(methylamino)-2-(1-methylpiperidin-3-yl)acetic acid
CID 83483250
1-[amino-(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxylic acid
CID 116944135
3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid
CID 116959390
3-[cyclopentyl(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959386
1-(dimethylamino)-2-methyl-1-(1-methylpiperidin-3-yl)propan-2-ol
CID 116911418
3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]oxetane-3-carboxylic acid
CID 115248496
1-[3-(1-methylpiperidin-3-yl)oxetan-3-yl]ethanone
CID 116873792
3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]oxetane-3-carboxylic acid
CID 115248494
2-(1-methylpiperidin-3-yl)-2-piperidin-4-ylacetic acid
CID 116825117
1-[3-(1-methylpyrrolidin-3-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid
CID 116874999

Frequently Asked Questions

What is the IUPAC name of 3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid (CID 116912908) is 3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid is CN1CCCC(C(N(C)C)C2(C(=O)O)COC2)C1.
What is the InChIKey of 3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid?
The InChIKey is GNVQQZIGFQXPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-14(2)11(10-5-4-6-15(3)7-10)13(12(16)17)8-18-9-13/h10-11H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid?
3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116912908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).