methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate

C13H15Cl2NO3 — CID 78926417

IUPACmethyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C13H15Cl2NO3/c1-18-13(17)12-8-16(4-5-19-12)7-9-2-3-10(14)11(15)6-9/h2-3,6,12H,4-5,7-8H2,1H3
InChIKeyXBEBWYRRVYLMDL-UHFFFAOYSA-N
MW304.17 g/mol
LogP2.37
Rot. Bonds3

About methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate

methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate (PubChem CID 78926417) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate
PubChem CID78926417
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Namemethyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C13H15Cl2NO3/c1-18-13(17)12-8-16(4-5-19-12)7-9-2-3-10(14)11(15)6-9/h2-3,6,12H,4-5,7-8H2,1H3
InChIKeyXBEBWYRRVYLMDL-UHFFFAOYSA-N
XLogP2.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800618
methyl 4-[(2,3-dichlorophenyl)methyl]morpholine-2-carboxylate
CID 113346045
[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl] N-methylcarbamate;hydrochloride
CID 23089205
methyl 4-[[3-(aminomethyl)-5-fluorophenyl]methyl]morpholine-2-carboxylate
CID 115533840
methyl 4-[(4-fluoro-2-methylphenyl)methyl]morpholine-2-carboxylate
CID 115882746
(2R)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441017
(2S)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441015
methyl 4-[(2-fluorophenyl)methyl]morpholine-2-carboxylate
CID 78926315
methyl 4-ethylmorpholine-2-carboxylate
CID 78926280
1-[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]-N-methylmethanamine;ethane
CID 143608551
methyl 4-[(1-methylimidazol-2-yl)methyl]morpholine-2-carboxylate
CID 78926351
2-(3,4-dichlorophenyl)-1-(4-propylmorpholin-2-yl)ethanone
CID 79669702

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate?
The IUPAC name of methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate (CID 78926417) is methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate?
The canonical SMILES for methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate is COC(=O)C1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.
What is the InChIKey of methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate?
The InChIKey is XBEBWYRRVYLMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-18-13(17)12-8-16(4-5-19-12)7-9-2-3-10(14)11(15)6-9/h2-3,6,12H,4-5,7-8H2,1H3.
What are the key properties of methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate?
methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate has a molecular weight of 304.17 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate is sourced from PubChem (CID 78926417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).