tert-butyl N-[(3-bromophenyl)methyl]carbamate

C12H16BrNO2 — CID 11033439

IUPACtert-butyl N-[(3-bromophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyBSEVOUCZQOLENZ-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl N-[(3-bromophenyl)methyl]carbamate

tert-butyl N-[(3-bromophenyl)methyl]carbamate (PubChem CID 11033439) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is tert-butyl N-[(3-bromophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-bromophenyl)methyl]carbamate
PubChem CID11033439
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nametert-butyl N-[(3-bromophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyBSEVOUCZQOLENZ-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-bromophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-bromophenyl)methyl]carbamate (CID 11033439) is tert-butyl N-[(3-bromophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-bromophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-bromophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[(3-bromophenyl)methyl]carbamate?
The InChIKey is BSEVOUCZQOLENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[(3-bromophenyl)methyl]carbamate?
tert-butyl N-[(3-bromophenyl)methyl]carbamate has a molecular weight of 286.17 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-bromophenyl)methyl]carbamate is sourced from PubChem (CID 11033439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).