2-(4-methylmorpholin-4-ium-4-yl)acetate

C7H13NO3 — CID 5249656

IUPAC2-(4-methylmorpholin-4-ium-4-yl)acetate
SMILESC[N+]1(CC(=O)[O-])CCOCC1
InChIInChI=1S/C7H13NO3/c1-8(6-7(9)10)2-4-11-5-3-8/h2-6H2,1H3
InChIKeyFTIFGDPEGPMDCA-UHFFFAOYSA-N
MW159.18 g/mol
LogP-1.79
Rot. Bonds2

About 2-(4-methylmorpholin-4-ium-4-yl)acetate

2-(4-methylmorpholin-4-ium-4-yl)acetate (PubChem CID 5249656) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)acetate.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)acetate
PubChem CID5249656
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)acetate
SMILESC[N+]1(CC(=O)[O-])CCOCC1
InChIInChI=1S/C7H13NO3/c1-8(6-7(9)10)2-4-11-5-3-8/h2-6H2,1H3
InChIKeyFTIFGDPEGPMDCA-UHFFFAOYSA-N
XLogP-1.79
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-Morpholineacetic acid
CID 438968
Glycine, N,N-dimethyl-, ethyl ester
CID 118412
4,4-Diethyl-2-oxomorpholin-4-ium chloride
CID 200862
Glycine, N,N-diethyl-, ethyl ester
CID 75843
Methyl Morpholinoacetate
CID 1268178
Ethyl 2-Morpholinoacetate
CID 2734105
1-Piperazineacetic acid, 4-methyl-, ethyl ester
CID 206939
N,N-Diethylglycine Methyl Ester
CID 559451
Morpholine, 4-methyl-, acetate (1:1)
CID 44149666
Ethyl N-(2-ethoxy-2-oxoethyl)-N-methylglycinate
CID 79432
2-(Morpholin-4-yl)acetic acid hydrochloride
CID 17750946
2-Ethoxy-N,N,N-trimethyl-2-oxoethan-1-aminium bromide
CID 108932

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)acetate?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)acetate (CID 5249656) is 2-(4-methylmorpholin-4-ium-4-yl)acetate.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)acetate?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)acetate is C[N+]1(CC(=O)[O-])CCOCC1.
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)acetate?
The InChIKey is FTIFGDPEGPMDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-8(6-7(9)10)2-4-11-5-3-8/h2-6H2,1H3.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)acetate?
2-(4-methylmorpholin-4-ium-4-yl)acetate has a molecular weight of 159.18 g/mol, XLogP of -1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)acetate is sourced from PubChem (CID 5249656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).