tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate

C26H43NO4 — CID 67032995

IUPACtert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate
SMILESCCCCCCCCOc1ccc(C2(C)CN(CCC(=O)OC(C)(C)C)CCO2)cc1
InChIInChI=1S/C26H43NO4/c1-6-7-8-9-10-11-19-29-23-14-12-22(13-15-23)26(5)21-27(18-20-30-26)17-16-24(28)31-25(2,3)4/h12-15H,6-11,16-21H2,1-5H3
InChIKeyDAOWCIRWWYQWAZ-UHFFFAOYSA-N
MW433.63 g/mol
LogP5.71
Rot. Bonds12

About tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate

tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate (PubChem CID 67032995) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate
PubChem CID67032995
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Nametert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate
SMILESCCCCCCCCOc1ccc(C2(C)CN(CCC(=O)OC(C)(C)C)CCO2)cc1
InChIInChI=1S/C26H43NO4/c1-6-7-8-9-10-11-19-29-23-14-12-22(13-15-23)26(5)21-27(18-20-30-26)17-16-24(28)31-25(2,3)4/h12-15H,6-11,16-21H2,1-5H3
InChIKeyDAOWCIRWWYQWAZ-UHFFFAOYSA-N
XLogP5.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoate
CID 67033099
tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
CID 58498087
3-[(2R)-2-methyl-2-phenylmorpholin-4-yl]propanoic acid
CID 124692793
3-[(2S)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564158
3-[(2R)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564157
tert-butyl 3-[4-(1-methylcyclopropyl)phenoxy]propanoate
CID 59636847
4-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43592997
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate
CID 67033262
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate (CID 67032995) is tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate is CCCCCCCCOc1ccc(C2(C)CN(CCC(=O)OC(C)(C)C)CCO2)cc1.
What is the InChIKey of tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate?
The InChIKey is DAOWCIRWWYQWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO4/c1-6-7-8-9-10-11-19-29-23-14-12-22(13-15-23)26(5)21-27(18-20-30-26)17-16-24(28)31-25(2,3)4/h12-15H,6-11,16-21H2,1-5H3.
What are the key properties of tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate?
tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate has a molecular weight of 433.63 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate is sourced from PubChem (CID 67032995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).