tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate

C21H31BrN2O4 — CID 170453748

IUPACtert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Br)cc1N1CCOCC1)C1CCOCC1
InChIInChI=1S/C21H31BrN2O4/c1-21(2,3)28-20(25)24(18-6-10-26-11-7-18)15-16-4-5-17(22)14-19(16)23-8-12-27-13-9-23/h4-5,14,18H,6-13,15H2,1-3H3
InChIKeyLYYBSKWDFIWHLJ-UHFFFAOYSA-N
MW455.39 g/mol
LogP4.20
Rot. Bonds4

About tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate

tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate (PubChem CID 170453748) has the molecular formula C21H31BrN2O4 and a molecular weight of 455.39 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate
PubChem CID170453748
Molecular FormulaC21H31BrN2O4
Molecular Weight455.39 g/mol
Exact Mass454.15
IUPAC Nametert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Br)cc1N1CCOCC1)C1CCOCC1
InChIInChI=1S/C21H31BrN2O4/c1-21(2,3)28-20(25)24(18-6-10-26-11-7-18)15-16-4-5-17(22)14-19(16)23-8-12-27-13-9-23/h4-5,14,18H,6-13,15H2,1-3H3
InChIKeyLYYBSKWDFIWHLJ-UHFFFAOYSA-N
XLogP4.20
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate (CID 170453748) is tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Br)cc1N1CCOCC1)C1CCOCC1.
What is the InChIKey of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate?
The InChIKey is LYYBSKWDFIWHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O4/c1-21(2,3)28-20(25)24(18-6-10-26-11-7-18)15-16-4-5-17(22)14-19(16)23-8-12-27-13-9-23/h4-5,14,18H,6-13,15H2,1-3H3.
What are the key properties of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate?
tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate has a molecular weight of 455.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-(oxan-4-yl)carbamate is sourced from PubChem (CID 170453748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).