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

C9H16ClNO3 — CID 104961253

IUPAC2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid
SMILESC[C@@H]1CN(CC(Cl)C(=O)O)C[C@H](C)O1
InChIInChI=1S/C9H16ClNO3/c1-6-3-11(4-7(2)14-6)5-8(10)9(12)13/h6-8H,3-5H2,1-2H3,(H,12,13)/t6-,7+,8?
InChIKeyLRMNUTNUCFJFIY-DHBOJHSNSA-N
MW221.68 g/mol
LogP0.79
Rot. Bonds3

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

2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid (PubChem CID 104961253) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is 2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid
PubChem CID104961253
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Name2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid
SMILESC[C@@H]1CN(CC(Cl)C(=O)O)C[C@H](C)O1
InChIInChI=1S/C9H16ClNO3/c1-6-3-11(4-7(2)14-6)5-8(10)9(12)13/h6-8H,3-5H2,1-2H3,(H,12,13)/t6-,7+,8?
InChIKeyLRMNUTNUCFJFIY-DHBOJHSNSA-N
XLogP0.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-(3,4,5-trimethylpiperazin-1-yl)propanoic acid
CID 114540635
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(methylamino)propanoic acid
CID 104960300
1,3-bis(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 70522448
2-amino-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 104959272
1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 104959987
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid
CID 7258532
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropanehydrazide
CID 104961276
3-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-phenylpropan-1-one
CID 55094936
2-amino-3-(2,6-dimethylmorpholin-4-yl)propan-1-ol
CID 64797367
4-(2,6-dimethylmorpholin-4-yl)-2-(propan-2-ylamino)butanoic acid
CID 63028379
(2R,6S)-4-(2,2-dimethoxyethyl)-2,6-dimethylmorpholine
CID 104959389
3-(2,6-dimethylmorpholin-4-yl)-2,2-dimethylpropanoic acid
CID 22683272

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid?
The IUPAC name of 2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid (CID 104961253) is 2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid.
What is the SMILES notation for 2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid?
The canonical SMILES for 2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid is C[C@@H]1CN(CC(Cl)C(=O)O)C[C@H](C)O1.
What is the InChIKey of 2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid?
The InChIKey is LRMNUTNUCFJFIY-DHBOJHSNSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-6-3-11(4-7(2)14-6)5-8(10)9(12)13/h6-8H,3-5H2,1-2H3,(H,12,13)/t6-,7+,8?.
What are the key properties of 2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid?
2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid has a molecular weight of 221.68 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoic acid is sourced from PubChem (CID 104961253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).