(2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride

C7H12ClNO2 — CID 94968708

IUPAC(2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride
SMILESC[C@H]1CN(C(=O)Cl)C[C@H](C)O1
InChIInChI=1S/C7H12ClNO2/c1-5-3-9(7(8)10)4-6(2)11-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyROBIABICEDEGND-WDSKDSINSA-N
MW177.63 g/mol
LogP1.45
Rot. Bonds

About (2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride

(2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride (PubChem CID 94968708) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is (2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride.

Molecular Properties

Compound Name(2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride
PubChem CID94968708
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name(2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride
SMILESC[C@H]1CN(C(=O)Cl)C[C@H](C)O1
InChIInChI=1S/C7H12ClNO2/c1-5-3-9(7(8)10)4-6(2)11-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyROBIABICEDEGND-WDSKDSINSA-N
XLogP1.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride?
The IUPAC name of (2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride (CID 94968708) is (2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride.
What is the SMILES notation for (2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride?
The canonical SMILES for (2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride is C[C@H]1CN(C(=O)Cl)C[C@H](C)O1.
What is the InChIKey of (2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride?
The InChIKey is ROBIABICEDEGND-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12ClNO2/c1-5-3-9(7(8)10)4-6(2)11-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride?
(2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride has a molecular weight of 177.63 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-dimethylmorpholine-4-carbonyl chloride is sourced from PubChem (CID 94968708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).