tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate

C26H43NO3 — CID 67033262

IUPACtert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate
SMILESCCCCCCCCc1ccc(C2CN(CCCC(=O)OC(C)(C)C)CCO2)cc1
InChIInChI=1S/C26H43NO3/c1-5-6-7-8-9-10-12-22-14-16-23(17-15-22)24-21-27(19-20-29-24)18-11-13-25(28)30-26(2,3)4/h14-17,24H,5-13,18-21H2,1-4H3
InChIKeyRMXMSIFDDFGMJA-UHFFFAOYSA-N
MW417.63 g/mol
LogP6.08
Rot. Bonds12

About tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate

tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate (PubChem CID 67033262) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate
PubChem CID67033262
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Nametert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate
SMILESCCCCCCCCc1ccc(C2CN(CCCC(=O)OC(C)(C)C)CCO2)cc1
InChIInChI=1S/C26H43NO3/c1-5-6-7-8-9-10-12-22-14-16-23(17-15-22)24-21-27(19-20-29-24)18-11-13-25(28)30-26(2,3)4/h14-17,24H,5-13,18-21H2,1-4H3
InChIKeyRMXMSIFDDFGMJA-UHFFFAOYSA-N
XLogP6.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate
CID 66654329
3-[(2S)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564158
3-[(2R)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564157
ethyl 5-[2-(4-fluorophenyl)morpholin-4-yl]pentanoate
CID 56875309
tert-butyl 3-[2-[4-[(3-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoate
CID 67035803
tert-butyl 3-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]morpholin-4-yl]propanoate
CID 66656071
tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate
CID 67031689
methyl 5-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pentanoate
CID 56871644
N-[3-[(2R)-2-phenylmorpholin-4-yl]propyl]-4-propylbenzamide
CID 51866471
3-[2-[4-[3-(4-chlorophenyl)propoxy]phenyl]morpholin-4-yl]propanoyl chloride
CID 142765989
tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate
CID 124889856
N-[4-(2-phenylmorpholin-4-yl)butyl]-4-propylbenzamide
CID 16892629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate?
The IUPAC name of tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate (CID 67033262) is tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate?
The canonical SMILES for tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate is CCCCCCCCc1ccc(C2CN(CCCC(=O)OC(C)(C)C)CCO2)cc1.
What is the InChIKey of tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate?
The InChIKey is RMXMSIFDDFGMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-5-6-7-8-9-10-12-22-14-16-23(17-15-22)24-21-27(19-20-29-24)18-11-13-25(28)30-26(2,3)4/h14-17,24H,5-13,18-21H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate?
tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate has a molecular weight of 417.63 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate is sourced from PubChem (CID 67033262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).