tert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate

C18H21BrN2O2 — CID 68739433

IUPACtert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(-c2cncc(Br)c2)cc1
InChIInChI=1S/C18H21BrN2O2/c1-12(21-17(22)23-18(2,3)4)13-5-7-14(8-6-13)15-9-16(19)11-20-10-15/h5-12H,1-4H3,(H,21,22)
InChIKeyVGPMTDXHTIWPJX-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.10
Rot. Bonds3

About tert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate

tert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate (PubChem CID 68739433) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate
PubChem CID68739433
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Nametert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(-c2cncc(Br)c2)cc1
InChIInChI=1S/C18H21BrN2O2/c1-12(21-17(22)23-18(2,3)4)13-5-7-14(8-6-13)15-9-16(19)11-20-10-15/h5-12H,1-4H3,(H,21,22)
InChIKeyVGPMTDXHTIWPJX-UHFFFAOYSA-N
XLogP5.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.10
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-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate (CID 68739433) is tert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccc(-c2cncc(Br)c2)cc1.
What is the InChIKey of tert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate?
The InChIKey is VGPMTDXHTIWPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-12(21-17(22)23-18(2,3)4)13-5-7-14(8-6-13)15-9-16(19)11-20-10-15/h5-12H,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate?
tert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate has a molecular weight of 377.28 g/mol, XLogP of 5.10, 3 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-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 68739433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).