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

C19H23BrN2O2 — CID 68736397

IUPACtert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cccc(-c2cncc(Br)c2)c1
InChIInChI=1S/C19H23BrN2O2/c1-18(2,3)24-17(23)22-19(4,5)15-8-6-7-13(9-15)14-10-16(20)12-21-11-14/h6-12H,1-5H3,(H,22,23)
InChIKeyFWJOQYDXSUKPSP-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.27
Rot. Bonds3

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

tert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate (PubChem CID 68736397) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate
PubChem CID68736397
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Nametert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cccc(-c2cncc(Br)c2)c1
InChIInChI=1S/C19H23BrN2O2/c1-18(2,3)24-17(23)22-19(4,5)15-8-6-7-13(9-15)14-10-16(20)12-21-11-14/h6-12H,1-5H3,(H,22,23)
InChIKeyFWJOQYDXSUKPSP-UHFFFAOYSA-N
XLogP5.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate (CID 68736397) is tert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1cccc(-c2cncc(Br)c2)c1.
What is the InChIKey of tert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate?
The InChIKey is FWJOQYDXSUKPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-18(2,3)24-17(23)22-19(4,5)15-8-6-7-13(9-15)14-10-16(20)12-21-11-14/h6-12H,1-5H3,(H,22,23).
What are the key properties of tert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate?
tert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate has a molecular weight of 391.31 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 68736397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).