3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid

C12H22N2O3 — CID 116959390

IUPAC3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid
SMILESCNC(C1CCN(C)CC1)C1(C(=O)O)COC1
InChIInChI=1S/C12H22N2O3/c1-13-10(9-3-5-14(2)6-4-9)12(11(15)16)7-17-8-12/h9-10,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyGBMNXEVJWHHFQC-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.02
Rot. Bonds4

About 3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid

3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid (PubChem CID 116959390) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid
PubChem CID116959390
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid
SMILESCNC(C1CCN(C)CC1)C1(C(=O)O)COC1
InChIInChI=1S/C12H22N2O3/c1-13-10(9-3-5-14(2)6-4-9)12(11(15)16)7-17-8-12/h9-10,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyGBMNXEVJWHHFQC-UHFFFAOYSA-N
XLogP0.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[methylamino-(1-methylpiperidin-4-yl)methyl]cyclobutane-1-carboxylic acid
CID 116958981
3-[cyclopentyl(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959386
3-[methylamino(oxan-4-yl)methyl]oxetane-3-carboxylic acid
CID 116959388
1-[methylamino(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid
CID 116958211
1-[cyclopentyl(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958209
[1-[methylamino-(1-methylpiperidin-4-yl)methyl]cyclopropyl]methanol
CID 116958357
3-[1-(methylamino)propyl]oxetane-3-carboxylic acid
CID 116959327
3-[dimethylamino-(1-methylpiperidin-3-yl)methyl]oxetane-3-carboxylic acid
CID 116912908
3-[2-methyl-1-(methylamino)propyl]oxetane-3-carboxylic acid
CID 116959331
2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid
CID 116961141
3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid
CID 115184923
1-[amino-(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxylic acid
CID 116944135

Frequently Asked Questions

What is the IUPAC name of 3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid (CID 116959390) is 3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid is CNC(C1CCN(C)CC1)C1(C(=O)O)COC1.
What is the InChIKey of 3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid?
The InChIKey is GBMNXEVJWHHFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-13-10(9-3-5-14(2)6-4-9)12(11(15)16)7-17-8-12/h9-10,13H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid?
3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116959390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).