tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate

C14H19BrN2O2 — CID 156733825

IUPACtert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ccc(Br)cc2)C1
InChIInChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)16-11-8-17(9-11)12-6-4-10(15)5-7-12/h4-7,11H,8-9H2,1-3H3,(H,16,18)
InChIKeyAANJQXJDGXLXDU-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate

tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate (PubChem CID 156733825) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate
PubChem CID156733825
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Nametert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ccc(Br)cc2)C1
InChIInChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)16-11-8-17(9-11)12-6-4-10(15)5-7-12/h4-7,11H,8-9H2,1-3H3,(H,16,18)
InChIKeyAANJQXJDGXLXDU-UHFFFAOYSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate (CID 156733825) is tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate?
The InChIKey is AANJQXJDGXLXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)16-11-8-17(9-11)12-6-4-10(15)5-7-12/h4-7,11H,8-9H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate?
tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate has a molecular weight of 327.22 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromophenyl)azetidin-3-yl]carbamate is sourced from PubChem (CID 156733825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).