tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate

C15H20BrNO2 — CID 125424708

IUPACtert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2cccc(Br)c2)C1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-9-12(10-17)7-11-5-4-6-13(16)8-11/h4-6,8,12H,7,9-10H2,1-3H3
InChIKeyJHGYSADJWWUTJH-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate (PubChem CID 125424708) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate
PubChem CID125424708
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Nametert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2cccc(Br)c2)C1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-9-12(10-17)7-11-5-4-6-13(16)8-11/h4-6,8,12H,7,9-10H2,1-3H3
InChIKeyJHGYSADJWWUTJH-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate (CID 125424708) is tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cc2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate?
The InChIKey is JHGYSADJWWUTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-9-12(10-17)7-11-5-4-6-13(16)8-11/h4-6,8,12H,7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate has a molecular weight of 326.23 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 125424708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).