tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate

C16H23BrN2O2 — CID 57355328

IUPACtert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCCc2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-14(11-19)18-9-8-12-4-6-13(17)7-5-12/h4-7,14,18H,8-11H2,1-3H3
InChIKeyVBOSSDDHOCSJCZ-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.20
Rot. Bonds4

About tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate

tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate (PubChem CID 57355328) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate
PubChem CID57355328
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Nametert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCCc2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-14(11-19)18-9-8-12-4-6-13(17)7-5-12/h4-7,14,18H,8-11H2,1-3H3
InChIKeyVBOSSDDHOCSJCZ-UHFFFAOYSA-N
XLogP3.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-(4-hydroxyphenyl)ethylamino]azetidine-1-carboxylate
CID 63302690
tert-butyl (3S)-3-[[2-(4-bromophenyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 97057080
tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241926
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl (3R,4R)-3-[2-(4-fluorophenyl)ethylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846366
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate
CID 134413630
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
CID 107241799
tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate
CID 80681471
tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103953629
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate (CID 57355328) is tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCCc2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate?
The InChIKey is VBOSSDDHOCSJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-14(11-19)18-9-8-12-4-6-13(17)7-5-12/h4-7,14,18H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate?
tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate has a molecular weight of 355.28 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate is sourced from PubChem (CID 57355328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).