tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate

C21H31BrN2O3 — CID 170453754

IUPACtert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Br)cc1N1CCOCC1)C1CCCC1
InChIInChI=1S/C21H31BrN2O3/c1-21(2,3)27-20(25)24(18-6-4-5-7-18)15-16-8-9-17(22)14-19(16)23-10-12-26-13-11-23/h8-9,14,18H,4-7,10-13,15H2,1-3H3
InChIKeyYJGMYFOEQVFVHD-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate

tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate (PubChem CID 170453754) has the molecular formula C21H31BrN2O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate
PubChem CID170453754
Molecular FormulaC21H31BrN2O3
Molecular Weight439.39 g/mol
Exact Mass438.15
IUPAC Nametert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Br)cc1N1CCOCC1)C1CCCC1
InChIInChI=1S/C21H31BrN2O3/c1-21(2,3)27-20(25)24(18-6-4-5-7-18)15-16-8-9-17(22)14-19(16)23-10-12-26-13-11-23/h8-9,14,18H,4-7,10-13,15H2,1-3H3
InChIKeyYJGMYFOEQVFVHD-UHFFFAOYSA-N
XLogP4.97
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate (CID 170453754) is tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate is CC(C)(C)OC(=O)N(Cc1ccc(Br)cc1N1CCOCC1)C1CCCC1.
What is the InChIKey of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate?
The InChIKey is YJGMYFOEQVFVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O3/c1-21(2,3)27-20(25)24(18-6-4-5-7-18)15-16-8-9-17(22)14-19(16)23-10-12-26-13-11-23/h8-9,14,18H,4-7,10-13,15H2,1-3H3.
What are the key properties of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate?
tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate has a molecular weight of 439.39 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-cyclopentylcarbamate is sourced from PubChem (CID 170453754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).