tert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate

C15H20BrNO3 — CID 129319546

IUPACtert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2cccc(Br)c2)C1
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)20-14(18)17-7-8-19-13(10-17)11-5-4-6-12(16)9-11/h4-6,9,13H,7-8,10H2,1-3H3
InChIKeyTYXQDDJIJFQUHO-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.76
Rot. Bonds1

About tert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate

tert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate (PubChem CID 129319546) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is tert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate
PubChem CID129319546
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Nametert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2cccc(Br)c2)C1
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)20-14(18)17-7-8-19-13(10-17)11-5-4-6-12(16)9-11/h4-6,9,13H,7-8,10H2,1-3H3
InChIKeyTYXQDDJIJFQUHO-UHFFFAOYSA-N
XLogP3.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate (CID 129319546) is tert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(c2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate?
The InChIKey is TYXQDDJIJFQUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-15(2,3)20-14(18)17-7-8-19-13(10-17)11-5-4-6-12(16)9-11/h4-6,9,13H,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate?
tert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate has a molecular weight of 342.23 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromophenyl)morpholine-4-carboxylate is sourced from PubChem (CID 129319546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).