tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate

C25H32BrNO4 — CID 67032537

IUPACtert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate
SMILESCc1cc(OCc2ccc(Br)cc2)ccc1C1CN(CCC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C25H32BrNO4/c1-18-15-21(30-17-19-5-7-20(26)8-6-19)9-10-22(18)23-16-27(13-14-29-23)12-11-24(28)31-25(2,3)4/h5-10,15,23H,11-14,16-17H2,1-4H3
InChIKeyWNCDSEBJZSNTJC-UHFFFAOYSA-N
MW490.44 g/mol
LogP5.44
Rot. Bonds7

About tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate

tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate (PubChem CID 67032537) has the molecular formula C25H32BrNO4 and a molecular weight of 490.44 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate
PubChem CID67032537
Molecular FormulaC25H32BrNO4
Molecular Weight490.44 g/mol
Exact Mass489.15
IUPAC Nametert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate
SMILESCc1cc(OCc2ccc(Br)cc2)ccc1C1CN(CCC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C25H32BrNO4/c1-18-15-21(30-17-19-5-7-20(26)8-6-19)9-10-22(18)23-16-27(13-14-29-23)12-11-24(28)31-25(2,3)4/h5-10,15,23H,11-14,16-17H2,1-4H3
InChIKeyWNCDSEBJZSNTJC-UHFFFAOYSA-N
XLogP5.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2-methyl-4-[(4-methylphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032919
tert-butyl 3-[2-[4-[(2,3-dimethoxyphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate
CID 67032562
3-[2-[4-[(3,5-dimethylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 67033093
3-[2-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 67032139
3-[2-[4-[(4-butylphenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 51002165
3-[2-[4-[(2-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 51002069
tert-butyl 3-[2-[2-methyl-4-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxymethoxy]phenyl]morpholin-4-yl]propanoate
CID 141404348
tert-butyl 3-[2-[4-[(3-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoate
CID 67035803
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67032548
3-[2-[4-(cyclopentylmethoxy)-2-methylphenyl]morpholin-4-yl]propanoic acid
CID 51002016
3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 51002164
tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate
CID 157475492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate (CID 67032537) is tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate is Cc1cc(OCc2ccc(Br)cc2)ccc1C1CN(CCC(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate?
The InChIKey is WNCDSEBJZSNTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO4/c1-18-15-21(30-17-19-5-7-20(26)8-6-19)9-10-22(18)23-16-27(13-14-29-23)12-11-24(28)31-25(2,3)4/h5-10,15,23H,11-14,16-17H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate?
tert-butyl 3-[2-[4-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate has a molecular weight of 490.44 g/mol, XLogP of 5.44, 7 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-[(4-bromophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoate is sourced from PubChem (CID 67032537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).