tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H23BrN2O5 — CID 134258545

IUPACtert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCn1cc(Br)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C16H23BrN2O5/c1-15(2,3)23-13(21)19(14(22)24-16(4,5)6)11-8-10(17)9-18(7)12(11)20/h8-9H,1-7H3
InChIKeyMWHUXEXPIJMXLA-UHFFFAOYSA-N
MW403.27 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 134258545) has the molecular formula C16H23BrN2O5 and a molecular weight of 403.27 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID134258545
Molecular FormulaC16H23BrN2O5
Molecular Weight403.27 g/mol
Exact Mass402.08
IUPAC Nametert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCn1cc(Br)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C16H23BrN2O5/c1-15(2,3)23-13(21)19(14(22)24-16(4,5)6)11-8-10(17)9-18(7)12(11)20/h8-9H,1-7H3
InChIKeyMWHUXEXPIJMXLA-UHFFFAOYSA-N
XLogP3.82
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 134258545) is tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cn1cc(Br)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MWHUXEXPIJMXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O5/c1-15(2,3)23-13(21)19(14(22)24-16(4,5)6)11-8-10(17)9-18(7)12(11)20/h8-9H,1-7H3.
What are the key properties of tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 403.27 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 134258545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).