methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate

C14H16ClNO4 — CID 115534248

IUPACmethyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2cccc(CCl)c2)CCO1
InChIInChI=1S/C14H16ClNO4/c1-19-14(18)12-9-16(5-6-20-12)13(17)11-4-2-3-10(7-11)8-15/h2-4,7,12H,5-6,8-9H2,1H3
InChIKeyHQZHVGPIJJSYHJ-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.44
Rot. Bonds3

About methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate

methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate (PubChem CID 115534248) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate
PubChem CID115534248
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Namemethyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2cccc(CCl)c2)CCO1
InChIInChI=1S/C14H16ClNO4/c1-19-14(18)12-9-16(5-6-20-12)13(17)11-4-2-3-10(7-11)8-15/h2-4,7,12H,5-6,8-9H2,1H3
InChIKeyHQZHVGPIJJSYHJ-UHFFFAOYSA-N
XLogP1.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-methylbenzoyl)morpholine-2-carboxylate
CID 78926771
[3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone
CID 114218306
methyl 4-(4-amino-3-hydroxybenzoyl)morpholine-2-carboxylate
CID 107075785
methyl 4-(3-amino-4-methoxybenzoyl)morpholine-2-carboxylate
CID 115533204
4-[3-(methylsulfinylmethyl)benzoyl]morpholine-2-carboxamide
CID 49418686
methyl 4-(2,3-dimethylbenzoyl)morpholine-2-carboxylate
CID 78926701
methyl 4-(6-oxopyran-3-carbonyl)morpholine-2-carboxylate
CID 113330652
methyl 4-(2-methylbenzoyl)morpholine-2-carboxylate
CID 78926743
methyl 4-(5-methylpyridine-3-carbonyl)morpholine-2-carboxylate
CID 79035757
methyl 4-(2-amino-3-methoxybenzoyl)morpholine-2-carboxylate
CID 115533238
(3-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51710348
methyl 4-(2,5-dimethylbenzoyl)morpholine-2-carboxylate
CID 78926875

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate?
The IUPAC name of methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate (CID 115534248) is methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate?
The canonical SMILES for methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate is COC(=O)C1CN(C(=O)c2cccc(CCl)c2)CCO1.
What is the InChIKey of methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate?
The InChIKey is HQZHVGPIJJSYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-19-14(18)12-9-16(5-6-20-12)13(17)11-4-2-3-10(7-11)8-15/h2-4,7,12H,5-6,8-9H2,1H3.
What are the key properties of methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate?
methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate has a molecular weight of 297.74 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate is sourced from PubChem (CID 115534248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).