tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H22BrFN2O4 — CID 134191898

IUPACtert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(Br)c(F)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrFN2O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)9-10-7-11(17)12(18)8-19-10/h7-8H,9H2,1-6H3
InChIKeyVXBVQZZBPHHLTD-UHFFFAOYSA-N
MW405.26 g/mol
LogP4.66
Rot. Bonds2

About tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 134191898) has the molecular formula C16H22BrFN2O4 and a molecular weight of 405.26 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID134191898
Molecular FormulaC16H22BrFN2O4
Molecular Weight405.26 g/mol
Exact Mass404.07
IUPAC Nametert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(Br)c(F)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrFN2O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)9-10-7-11(17)12(18)8-19-10/h7-8H,9H2,1-6H3
InChIKeyVXBVQZZBPHHLTD-UHFFFAOYSA-N
XLogP4.66
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118318074
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
tert-butyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-bromothieno[3,2-b]pyridine-3-carboxylate
CID 155463891
tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122534123
tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 145206858
ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate
CID 59362674
tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate
CID 172913928
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742
tert-butyl N-[1-(4-chloro-5-fluoro-2-pyridinyl)ethyl]-N-ethylcarbamate
CID 163278312
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 134191898) is tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(Br)c(F)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is VXBVQZZBPHHLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)9-10-7-11(17)12(18)8-19-10/h7-8H,9H2,1-6H3.
What are the key properties of tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 405.26 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 134191898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).