chloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate

C9H12ClNO3 — CID 123708767

IUPACchloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate
SMILESC#CC1COCC(C)N1C(=O)OCCl
InChIInChI=1S/C9H12ClNO3/c1-3-8-5-13-4-7(2)11(8)9(12)14-6-10/h1,7-8H,4-6H2,2H3
InChIKeyUISKTVMHWUQSCC-UHFFFAOYSA-N
MW217.65 g/mol
LogP1.04
Rot. Bonds1

About chloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate

chloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate (PubChem CID 123708767) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is chloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Namechloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate
PubChem CID123708767
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Namechloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate
SMILESC#CC1COCC(C)N1C(=O)OCCl
InChIInChI=1S/C9H12ClNO3/c1-3-8-5-13-4-7(2)11(8)9(12)14-6-10/h1,7-8H,4-6H2,2H3
InChIKeyUISKTVMHWUQSCC-UHFFFAOYSA-N
XLogP1.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate?
The IUPAC name of chloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate (CID 123708767) is chloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate.
What is the SMILES notation for chloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate?
The canonical SMILES for chloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate is C#CC1COCC(C)N1C(=O)OCCl.
What is the InChIKey of chloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate?
The InChIKey is UISKTVMHWUQSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3/c1-3-8-5-13-4-7(2)11(8)9(12)14-6-10/h1,7-8H,4-6H2,2H3.
What are the key properties of chloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate?
chloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate has a molecular weight of 217.65 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-ethynyl-5-methylmorpholine-4-carboxylate is sourced from PubChem (CID 123708767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).