2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate

C10H17NO5 — CID 3081011

IUPAC2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate
SMILESC[N+]1(C)C[C@@H](CC(=O)[O-])O[C@@H](CC(=O)O)C1
InChIInChI=1S/C10H17NO5/c1-11(2)5-7(3-9(12)13)16-8(6-11)4-10(14)15/h7-8H,3-6H2,1-2H3,(H-,12,13,14,15)/t7-,8+
InChIKeyGOSQZULQAKPXLL-OCAPTIKFSA-N
MW231.25 g/mol
LogP-1.56
Rot. Bonds4

About 2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate

2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate (PubChem CID 3081011) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate.

Molecular Properties

Compound Name2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate
PubChem CID3081011
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate
SMILESC[N+]1(C)C[C@@H](CC(=O)[O-])O[C@@H](CC(=O)O)C1
InChIInChI=1S/C10H17NO5/c1-11(2)5-7(3-9(12)13)16-8(6-11)4-10(14)15/h7-8H,3-6H2,1-2H3,(H-,12,13,14,15)/t7-,8+
InChIKeyGOSQZULQAKPXLL-OCAPTIKFSA-N
XLogP-1.56
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate?
The IUPAC name of 2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate (CID 3081011) is 2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate.
What is the SMILES notation for 2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate?
The canonical SMILES for 2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate is C[N+]1(C)C[C@@H](CC(=O)[O-])O[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate?
The InChIKey is GOSQZULQAKPXLL-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H17NO5/c1-11(2)5-7(3-9(12)13)16-8(6-11)4-10(14)15/h7-8H,3-6H2,1-2H3,(H-,12,13,14,15)/t7-,8+.
What are the key properties of 2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate?
2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate has a molecular weight of 231.25 g/mol, XLogP of -1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-6-(carboxymethyl)-4,4-dimethylmorpholin-4-ium-2-yl]acetate is sourced from PubChem (CID 3081011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).