tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate

C16H23BrN2O2 — CID 107241926

IUPACtert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
SMILESCc1ccc(CNC2CN(C(=O)OC(C)(C)C)C2)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-11-5-6-12(7-14(11)17)8-18-13-9-19(10-13)15(20)21-16(2,3)4/h5-7,13,18H,8-10H2,1-4H3
InChIKeyRQUVMPNILFMJNF-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate

tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate (PubChem CID 107241926) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
PubChem CID107241926
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Nametert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
SMILESCc1ccc(CNC2CN(C(=O)OC(C)(C)C)C2)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-11-5-6-12(7-14(11)17)8-18-13-9-19(10-13)15(20)21-16(2,3)4/h5-7,13,18H,8-10H2,1-4H3
InChIKeyRQUVMPNILFMJNF-UHFFFAOYSA-N
XLogP3.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
CID 107241799
tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103748537
tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103953629
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate
CID 57355328
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140
tert-butyl 3-[(3-methoxyphenyl)methylamino]azetidine-1-carboxylate
CID 63303226
tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238808
tert-butyl 3-(quinolin-6-ylmethylamino)azetidine-1-carboxylate
CID 103748619
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate (CID 107241926) is tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate is Cc1ccc(CNC2CN(C(=O)OC(C)(C)C)C2)cc1Br.
What is the InChIKey of tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate?
The InChIKey is RQUVMPNILFMJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-11-5-6-12(7-14(11)17)8-18-13-9-19(10-13)15(20)21-16(2,3)4/h5-7,13,18H,8-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate has a molecular weight of 355.28 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 107241926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).