tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate

C16H22BrNO4 — CID 102567737

IUPACtert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(COc2ccc(Br)cc2)C1
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-15(19)18-8-9-20-14(10-18)11-21-13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3
InChIKeyCEHXSHPWNPHLEP-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.46
Rot. Bonds3

About tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate

tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate (PubChem CID 102567737) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
PubChem CID102567737
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Nametert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(COc2ccc(Br)cc2)C1
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-15(19)18-8-9-20-14(10-18)11-21-13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3
InChIKeyCEHXSHPWNPHLEP-UHFFFAOYSA-N
XLogP3.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate
CID 159840394
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-[(5-methyl-1,2-dihydropyridazin-3-yl)oxymethyl]morpholine-4-carboxylate;ethane
CID 171811078
methyl 2-[(2S)-2-[(4-bromophenoxy)methyl]morpholin-4-yl]acetate
CID 99979862
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate
CID 139787582
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
CID 123628570
2-(4-methylphenoxy)-1-[(2S)-2-[(4-methylphenoxy)methyl]morpholin-4-yl]ethanone
CID 92757449
(2R)-2-[(4-bromophenoxy)methyl]-4-propylmorpholine
CID 99979881
tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate
CID 86706987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate (CID 102567737) is tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(COc2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate?
The InChIKey is CEHXSHPWNPHLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-16(2,3)22-15(19)18-8-9-20-14(10-18)11-21-13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate?
tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate has a molecular weight of 372.26 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 102567737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).