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

C15H20BrFN2O2 — CID 107241799

IUPACtert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C15H20BrFN2O2/c1-15(2,3)21-14(20)19-8-11(9-19)18-7-10-4-5-12(16)13(17)6-10/h4-6,11,18H,7-9H2,1-3H3
InChIKeyUDLGGICYVRRWTA-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.30
Rot. Bonds3

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

tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate (PubChem CID 107241799) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
PubChem CID107241799
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC Nametert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C15H20BrFN2O2/c1-15(2,3)21-14(20)19-8-11(9-19)18-7-10-4-5-12(16)13(17)6-10/h4-6,11,18H,7-9H2,1-3H3
InChIKeyUDLGGICYVRRWTA-UHFFFAOYSA-N
XLogP3.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241926
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
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-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103748537
tert-butyl 3-[(3-methoxyphenyl)methylamino]azetidine-1-carboxylate
CID 63303226
tert-butyl 4-[2-(4-bromo-3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 156792768
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate (CID 107241799) is tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCc2ccc(Br)c(F)c2)C1.
What is the InChIKey of tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate?
The InChIKey is UDLGGICYVRRWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O2/c1-15(2,3)21-14(20)19-8-11(9-19)18-7-10-4-5-12(16)13(17)6-10/h4-6,11,18H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate has a molecular weight of 359.24 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 107241799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).