3-[(dimethylamino)methyl]oxane-3-carboxylic acid

C9H17NO3 — CID 63740353

IUPAC3-[(dimethylamino)methyl]oxane-3-carboxylic acid
SMILESCN(C)CC1(C(=O)O)CCCOC1
InChIInChI=1S/C9H17NO3/c1-10(2)6-9(8(11)12)4-3-5-13-7-9/h3-7H2,1-2H3,(H,11,12)
InChIKeyNZQMBXAARZXJCX-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.43
Rot. Bonds3

About 3-[(dimethylamino)methyl]oxane-3-carboxylic acid

3-[(dimethylamino)methyl]oxane-3-carboxylic acid (PubChem CID 63740353) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]oxane-3-carboxylic acid
PubChem CID63740353
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-[(dimethylamino)methyl]oxane-3-carboxylic acid
SMILESCN(C)CC1(C(=O)O)CCCOC1
InChIInChI=1S/C9H17NO3/c1-10(2)6-9(8(11)12)4-3-5-13-7-9/h3-7H2,1-2H3,(H,11,12)
InChIKeyNZQMBXAARZXJCX-UHFFFAOYSA-N
XLogP0.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid
CID 55243604
1-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
CID 23088714
3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid
CID 55242439
3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid
CID 79489776
3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
CID 63745371
3-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]oxolane-3-carboxylic acid
CID 105417376
3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
CID 63747090
3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid
CID 63745893
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]oxolane-3-carboxylic acid
CID 62271963
3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
CID 63745377
3-[[methyl(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272540
3-[(3,3-dimethylmorpholin-4-yl)methyl]oxane-3-carboxylic acid
CID 55242826

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[(dimethylamino)methyl]oxane-3-carboxylic acid (CID 63740353) is 3-[(dimethylamino)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[(dimethylamino)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[(dimethylamino)methyl]oxane-3-carboxylic acid is CN(C)CC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-[(dimethylamino)methyl]oxane-3-carboxylic acid?
The InChIKey is NZQMBXAARZXJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-10(2)6-9(8(11)12)4-3-5-13-7-9/h3-7H2,1-2H3,(H,11,12).
What are the key properties of 3-[(dimethylamino)methyl]oxane-3-carboxylic acid?
3-[(dimethylamino)methyl]oxane-3-carboxylic acid has a molecular weight of 187.24 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 63740353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).