tert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate

C17H19BrN2O2 — CID 68762632

IUPACtert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cncc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2O2/c1-17(2,3)22-16(21)20-9-12-4-6-13(7-5-12)14-8-15(18)11-19-10-14/h4-8,10-11H,9H2,1-3H3,(H,20,21)
InChIKeyZZPPTHNLVPYEJZ-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.54
Rot. Bonds3

About tert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate

tert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate (PubChem CID 68762632) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.25 g/mol. Its IUPAC name is tert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate
PubChem CID68762632
Molecular FormulaC17H19BrN2O2
Molecular Weight363.25 g/mol
Exact Mass362.06
IUPAC Nametert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cncc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2O2/c1-17(2,3)22-16(21)20-9-12-4-6-13(7-5-12)14-8-15(18)11-19-10-14/h4-8,10-11H,9H2,1-3H3,(H,20,21)
InChIKeyZZPPTHNLVPYEJZ-UHFFFAOYSA-N
XLogP4.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate (CID 68762632) is tert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2cncc(Br)c2)cc1.
What is the InChIKey of tert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate?
The InChIKey is ZZPPTHNLVPYEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-17(2,3)22-16(21)20-9-12-4-6-13(7-5-12)14-8-15(18)11-19-10-14/h4-8,10-11H,9H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate has a molecular weight of 363.25 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(5-bromo-3-pyridinyl)phenyl]methyl]carbamate is sourced from PubChem (CID 68762632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).