2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide

C12H22Cl3N2O2+ — CID 6947172

IUPAC2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide
SMILESCC(C)C(=O)N[C@@H]([NH+]1C[C@@H](C)O[C@H](C)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H21Cl3N2O2/c1-7(2)10(18)16-11(12(13,14)15)17-5-8(3)19-9(4)6-17/h7-9,11H,5-6H2,1-4H3,(H,16,18)/p+1/t8-,9-,11+/m1/s1
InChIKeyMSUUUUMWMGOARJ-KKZNHRDASA-O
MW332.68 g/mol
LogP1.15
Rot. Bonds3

About 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide

2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide (PubChem CID 6947172) has the molecular formula C12H22Cl3N2O2+ and a molecular weight of 332.68 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide
PubChem CID6947172
Molecular FormulaC12H22Cl3N2O2+
Molecular Weight332.68 g/mol
Exact Mass331.07
IUPAC Name2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide
SMILESCC(C)C(=O)N[C@@H]([NH+]1C[C@@H](C)O[C@H](C)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H21Cl3N2O2/c1-7(2)10(18)16-11(12(13,14)15)17-5-8(3)19-9(4)6-17/h7-9,11H,5-6H2,1-4H3,(H,16,18)/p+1/t8-,9-,11+/m1/s1
InChIKeyMSUUUUMWMGOARJ-KKZNHRDASA-O
XLogP1.15
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.68
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide (CID 6947172) is 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide is CC(C)C(=O)N[C@@H]([NH+]1C[C@@H](C)O[C@H](C)C1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide?
The InChIKey is MSUUUUMWMGOARJ-KKZNHRDASA-O. The full InChI is InChI=1S/C12H21Cl3N2O2/c1-7(2)10(18)16-11(12(13,14)15)17-5-8(3)19-9(4)6-17/h7-9,11H,5-6H2,1-4H3,(H,16,18)/p+1/t8-,9-,11+/m1/s1.
What are the key properties of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide?
2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide has a molecular weight of 332.68 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide is sourced from PubChem (CID 6947172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).