3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid

C9H17NO3 — CID 7258532

IUPAC3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid
SMILESC[C@@H]1CN(CCC(=O)O)C[C@H](C)O1
InChIInChI=1S/C9H17NO3/c1-7-5-10(4-3-9(11)12)6-8(2)13-7/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+
InChIKeyLVBUHTVOMGQXPA-OCAPTIKFSA-N
MW187.24 g/mol
LogP0.57
Rot. Bonds3

About 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid

3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid (PubChem CID 7258532) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid
PubChem CID7258532
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid
SMILESC[C@@H]1CN(CCC(=O)O)C[C@H](C)O1
InChIInChI=1S/C9H17NO3/c1-7-5-10(4-3-9(11)12)6-8(2)13-7/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+
InChIKeyLVBUHTVOMGQXPA-OCAPTIKFSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid?
The IUPAC name of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid (CID 7258532) is 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid is C[C@@H]1CN(CCC(=O)O)C[C@H](C)O1.
What is the InChIKey of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid?
The InChIKey is LVBUHTVOMGQXPA-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7-5-10(4-3-9(11)12)6-8(2)13-7/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+.
What are the key properties of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid?
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid is sourced from PubChem (CID 7258532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).