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

C14H26N2O3 — CID 62888173

IUPAC4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid
SMILESCN(C)CC1CCCN1CC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H26N2O3/c1-15(2)10-12-4-3-7-16(12)11-14(13(17)18)5-8-19-9-6-14/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyKUEFRTRXCDFRRT-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.89
Rot. Bonds5

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

4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid (PubChem CID 62888173) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid
PubChem CID62888173
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid
SMILESCN(C)CC1CCCN1CC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H26N2O3/c1-15(2)10-12-4-3-7-16(12)11-14(13(17)18)5-8-19-9-6-14/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyKUEFRTRXCDFRRT-UHFFFAOYSA-N
XLogP0.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-Propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid
CID 55056462
4-[(2-Ethylpyrrolidin-1-yl)methyl]oxane-4-carboxylic acid
CID 55066715
4-[(4-Methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
CID 55066716
4-[(4-Methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid
CID 55066765
4-[[Propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid
CID 55066813
4-[(4-Propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
CID 55066863
4-[[Methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid
CID 55066909
4-[[3,3-Dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid
CID 55066958
4-[[Cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid
CID 55067007
4-[[2,2-Dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid
CID 55067104
4-[[Methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid
CID 55067105
4-[(4-Cyclopropylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
CID 55067152

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid (CID 62888173) is 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid is CN(C)CC1CCCN1CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is KUEFRTRXCDFRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-15(2)10-12-4-3-7-16(12)11-14(13(17)18)5-8-19-9-6-14/h12H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid?
4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62888173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).