methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate

C18H27NO5 — CID 7412586

IUPACmethyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOCCN2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C18H27NO5/c1-14-12-19(13-15(2)24-14)8-9-22-10-11-23-17-6-4-16(5-7-17)18(20)21-3/h4-7,14-15H,8-13H2,1-3H3/t14-,15+
InChIKeyQQSKVCYJGVEKJN-GASCZTMLSA-N
MW337.42 g/mol
LogP1.98
Rot. Bonds8

About methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate

methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate (PubChem CID 7412586) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate
PubChem CID7412586
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Namemethyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOCCN2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C18H27NO5/c1-14-12-19(13-15(2)24-14)8-9-22-10-11-23-17-6-4-16(5-7-17)18(20)21-3/h4-7,14-15H,8-13H2,1-3H3/t14-,15+
InChIKeyQQSKVCYJGVEKJN-GASCZTMLSA-N
XLogP1.98
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]ethanone
CID 7380535
methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate
CID 23150262
1-[3-[2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7379667
4-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]ethoxy]benzonitrile;hydrochloride
CID 2993844
methyl 4-[(2R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
CID 42559903
methyl 4-[(2R)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
CID 98242648
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
4-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid
CID 2934633
2-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]phenyl]acetic acid
CID 175940913
(2R,6R)-4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethoxy]ethyl]-2,6-dimethylmorpholine
CID 7379777
4-[4-(4-chlorophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
CID 2922949
4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
CID 2934842

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate (CID 7412586) is methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate is COC(=O)c1ccc(OCCOCCN2C[C@@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate?
The InChIKey is QQSKVCYJGVEKJN-GASCZTMLSA-N. The full InChI is InChI=1S/C18H27NO5/c1-14-12-19(13-15(2)24-14)8-9-22-10-11-23-17-6-4-16(5-7-17)18(20)21-3/h4-7,14-15H,8-13H2,1-3H3/t14-,15+.
What are the key properties of methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate?
methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate has a molecular weight of 337.42 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 7412586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).