tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate

C17H18BrN3O3 — CID 69363019

IUPACtert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1-c1cc(Br)cnc1C(N)=O
InChIInChI=1S/C17H18BrN3O3/c1-17(2,3)24-16(23)21-13-7-5-4-6-11(13)12-8-10(18)9-20-14(12)15(19)22/h4-9H,1-3H3,(H2,19,22)(H,21,23)
InChIKeyAENXLHVROXVTKR-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate

tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate (PubChem CID 69363019) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate
PubChem CID69363019
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Nametert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1-c1cc(Br)cnc1C(N)=O
InChIInChI=1S/C17H18BrN3O3/c1-17(2,3)24-16(23)21-13-7-5-4-6-11(13)12-8-10(18)9-20-14(12)15(19)22/h4-9H,1-3H3,(H2,19,22)(H,21,23)
InChIKeyAENXLHVROXVTKR-UHFFFAOYSA-N
XLogP3.96
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate (CID 69363019) is tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1-c1cc(Br)cnc1C(N)=O.
What is the InChIKey of tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate?
The InChIKey is AENXLHVROXVTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-17(2,3)24-16(23)21-13-7-5-4-6-11(13)12-8-10(18)9-20-14(12)15(19)22/h4-9H,1-3H3,(H2,19,22)(H,21,23).
What are the key properties of tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate?
tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate has a molecular weight of 392.25 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate is sourced from PubChem (CID 69363019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).