tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate

C15H19BrClNO2 — CID 58374422

IUPACtert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(Cc2cc(Br)ccc2Cl)C1
InChIInChI=1S/C15H19BrClNO2/c1-15(2,3)20-14(19)11-8-18(9-11)7-10-6-12(16)4-5-13(10)17/h4-6,11H,7-9H2,1-3H3
InChIKeyJLRFMCRDXPACMV-UHFFFAOYSA-N
MW360.68 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate

tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate (PubChem CID 58374422) has the molecular formula C15H19BrClNO2 and a molecular weight of 360.68 g/mol. Its IUPAC name is tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate
PubChem CID58374422
Molecular FormulaC15H19BrClNO2
Molecular Weight360.68 g/mol
Exact Mass359.03
IUPAC Nametert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(Cc2cc(Br)ccc2Cl)C1
InChIInChI=1S/C15H19BrClNO2/c1-15(2,3)20-14(19)11-8-18(9-11)7-10-6-12(16)4-5-13(10)17/h4-6,11H,7-9H2,1-3H3
InChIKeyJLRFMCRDXPACMV-UHFFFAOYSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.68
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate (CID 58374422) is tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate is CC(C)(C)OC(=O)C1CN(Cc2cc(Br)ccc2Cl)C1.
What is the InChIKey of tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate?
The InChIKey is JLRFMCRDXPACMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO2/c1-15(2,3)20-14(19)11-8-18(9-11)7-10-6-12(16)4-5-13(10)17/h4-6,11H,7-9H2,1-3H3.
What are the key properties of tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate?
tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate has a molecular weight of 360.68 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate is sourced from PubChem (CID 58374422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).