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

C11H20Cl3N2O2+ — CID 6947175

IUPACN-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide
SMILESCCC(=O)N[C@@H]([NH+]1C[C@@H](C)O[C@@H](C)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H19Cl3N2O2/c1-4-9(17)15-10(11(12,13)14)16-5-7(2)18-8(3)6-16/h7-8,10H,4-6H2,1-3H3,(H,15,17)/p+1/t7-,8+,10-/m0/s1
InChIKeyVJEWQZCTQBQROB-XKSSXDPKSA-O
MW318.65 g/mol
LogP0.90
Rot. Bonds3

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

N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide (PubChem CID 6947175) has the molecular formula C11H20Cl3N2O2+ and a molecular weight of 318.65 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide
PubChem CID6947175
Molecular FormulaC11H20Cl3N2O2+
Molecular Weight318.65 g/mol
Exact Mass317.06
IUPAC NameN-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide
SMILESCCC(=O)N[C@@H]([NH+]1C[C@@H](C)O[C@@H](C)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H19Cl3N2O2/c1-4-9(17)15-10(11(12,13)14)16-5-7(2)18-8(3)6-16/h7-8,10H,4-6H2,1-3H3,(H,15,17)/p+1/t7-,8+,10-/m0/s1
InChIKeyVJEWQZCTQBQROB-XKSSXDPKSA-O
XLogP0.90
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 50.90
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 N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide (CID 6947175) is N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide is CCC(=O)N[C@@H]([NH+]1C[C@@H](C)O[C@@H](C)C1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide?
The InChIKey is VJEWQZCTQBQROB-XKSSXDPKSA-O. The full InChI is InChI=1S/C11H19Cl3N2O2/c1-4-9(17)15-10(11(12,13)14)16-5-7(2)18-8(3)6-16/h7-8,10H,4-6H2,1-3H3,(H,15,17)/p+1/t7-,8+,10-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide?
N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide has a molecular weight of 318.65 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]propanamide is sourced from PubChem (CID 6947175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).