tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate

C26H33NO4 — CID 67031689

IUPACtert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCOC(c2ccc(OCC=Cc3ccccc3)cc2)C1
InChIInChI=1S/C26H33NO4/c1-26(2,3)31-25(28)15-16-27-17-19-30-24(20-27)22-11-13-23(14-12-22)29-18-7-10-21-8-5-4-6-9-21/h4-14,24H,15-20H2,1-3H3
InChIKeyVNGBSRMFBFSUJI-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.88
Rot. Bonds8

About tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate

tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate (PubChem CID 67031689) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate
PubChem CID67031689
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Nametert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCOC(c2ccc(OCC=Cc3ccccc3)cc2)C1
InChIInChI=1S/C26H33NO4/c1-26(2,3)31-25(28)15-16-27-17-19-30-24(20-27)22-11-13-23(14-12-22)29-18-7-10-21-8-5-4-6-9-21/h4-14,24H,15-20H2,1-3H3
InChIKeyVNGBSRMFBFSUJI-UHFFFAOYSA-N
XLogP4.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-[4-[(3-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoate
CID 67035803
tert-butyl 3-[2-[4-[(2-benzyl-1,3-dioxol-4-yl)oxy]phenyl]morpholin-4-yl]propanoate
CID 66656072
tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate
CID 66654329
tert-butyl 3-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]morpholin-4-yl]propanoate
CID 66656071
(2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate
CID 87243620
tert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655345
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate
CID 158002352
3-(2-phenylmorpholin-4-yl)propanoic acid
CID 119134654
3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67032568
3-[(2R)-2-[4-(5-oxohexoxy)phenyl]morpholin-4-yl]propanoic acid
CID 124564116
3-[(2S)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate (CID 67031689) is tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate is CC(C)(C)OC(=O)CCN1CCOC(c2ccc(OCC=Cc3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate?
The InChIKey is VNGBSRMFBFSUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-26(2,3)31-25(28)15-16-27-17-19-30-24(20-27)22-11-13-23(14-12-22)29-18-7-10-21-8-5-4-6-9-21/h4-14,24H,15-20H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate?
tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate has a molecular weight of 423.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate is sourced from PubChem (CID 67031689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).