tert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate

C19H23BrN2O2 — CID 135025977

IUPACtert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate
SMILESCC(c1cccc(Br)n1)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H23BrN2O2/c1-13(15-11-8-12-16(20)21-15)17(14-9-6-5-7-10-14)22-18(23)24-19(2,3)4/h5-13,17H,1-4H3,(H,22,23)
InChIKeyLABRVCXPFQGTFO-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate

tert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate (PubChem CID 135025977) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is tert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate
PubChem CID135025977
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Nametert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate
SMILESCC(c1cccc(Br)n1)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H23BrN2O2/c1-13(15-11-8-12-16(20)21-15)17(14-9-6-5-7-10-14)22-18(23)24-19(2,3)4/h5-13,17H,1-4H3,(H,22,23)
InChIKeyLABRVCXPFQGTFO-UHFFFAOYSA-N
XLogP5.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate (CID 135025977) is tert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate is CC(c1cccc(Br)n1)C(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate?
The InChIKey is LABRVCXPFQGTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-13(15-11-8-12-16(20)21-15)17(14-9-6-5-7-10-14)22-18(23)24-19(2,3)4/h5-13,17H,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate?
tert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate has a molecular weight of 391.31 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-bromo-2-pyridinyl)-1-phenylpropyl]carbamate is sourced from PubChem (CID 135025977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).