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

C11H19Cl3N2O2 — CID 822571

IUPACN-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]propanamide
SMILESCCC(=O)N[C@@H](N1C[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)/t7-,8+,10-/m0/s1
InChIKeyVJEWQZCTQBQROB-XKSSXDPKSA-N
MW317.64 g/mol
LogP2.32
Rot. Bonds3

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

N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]propanamide (PubChem CID 822571) has the molecular formula C11H19Cl3N2O2 and a molecular weight of 317.64 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]propanamide
PubChem CID822571
Molecular FormulaC11H19Cl3N2O2
Molecular Weight317.64 g/mol
Exact Mass316.05
IUPAC NameN-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]propanamide
SMILESCCC(=O)N[C@@H](N1C[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)/t7-,8+,10-/m0/s1
InChIKeyVJEWQZCTQBQROB-XKSSXDPKSA-N
XLogP2.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.64
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-yl]ethyl]propanamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]propanamide (CID 822571) is N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]propanamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]propanamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]propanamide is CCC(=O)N[C@@H](N1C[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-yl]ethyl]propanamide?
The InChIKey is VJEWQZCTQBQROB-XKSSXDPKSA-N. 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)/t7-,8+,10-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]propanamide?
N-[(1S)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]propanamide has a molecular weight of 317.64 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-yl]ethyl]propanamide is sourced from PubChem (CID 822571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).