tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate

C17H27BrN2O3 — CID 107094045

IUPACtert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate
SMILESCC(NC1CCCN(C(=O)OC(C)(C)C)CC1)c1ccc(Br)o1
InChIInChI=1S/C17H27BrN2O3/c1-12(14-7-8-15(18)22-14)19-13-6-5-10-20(11-9-13)16(21)23-17(2,3)4/h7-8,12-13,19H,5-6,9-11H2,1-4H3
InChIKeyUJLNUBAEPFHOFK-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.48
Rot. Bonds3

About tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate

tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate (PubChem CID 107094045) has the molecular formula C17H27BrN2O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate
PubChem CID107094045
Molecular FormulaC17H27BrN2O3
Molecular Weight387.32 g/mol
Exact Mass386.12
IUPAC Nametert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate
SMILESCC(NC1CCCN(C(=O)OC(C)(C)C)CC1)c1ccc(Br)o1
InChIInChI=1S/C17H27BrN2O3/c1-12(14-7-8-15(18)22-14)19-13-6-5-10-20(11-9-13)16(21)23-17(2,3)4/h7-8,12-13,19H,5-6,9-11H2,1-4H3
InChIKeyUJLNUBAEPFHOFK-UHFFFAOYSA-N
XLogP4.48
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate
CID 113361622
tert-butyl 6-[1-(5-bromofuran-2-yl)ethylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238728
tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate
CID 103982627
tert-butyl 2-[[1-(5-bromofuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 107093651
tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate
CID 102613499
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103981851
tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938
tert-butyl 4-[1-(furan-3-yl)ethylamino]piperidine-1-carboxylate
CID 103778464
tert-butyl N-[3-[1-(5-bromofuran-2-yl)ethylamino]cyclobutyl]carbamate
CID 107239119
tert-butyl (3R)-3-[1-(furan-2-yl)ethylamino]piperidine-1-carboxylate
CID 71633316
tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate
CID 103981825
tert-butyl (4R)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
CID 99821438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate (CID 107094045) is tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate is CC(NC1CCCN(C(=O)OC(C)(C)C)CC1)c1ccc(Br)o1.
What is the InChIKey of tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate?
The InChIKey is UJLNUBAEPFHOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O3/c1-12(14-7-8-15(18)22-14)19-13-6-5-10-20(11-9-13)16(21)23-17(2,3)4/h7-8,12-13,19H,5-6,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate?
tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate has a molecular weight of 387.32 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(5-bromofuran-2-yl)ethylamino]azepane-1-carboxylate is sourced from PubChem (CID 107094045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).