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

C16H22BrFN2O4 — CID 122455978

IUPACtert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(Br)ncc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrFN2O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)9-10-7-12(17)19-8-11(10)18/h7-8H,9H2,1-6H3
InChIKeyVYKYKZAJPNZZNM-UHFFFAOYSA-N
MW405.26 g/mol
LogP4.66
Rot. Bonds2

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

tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122455978) has the molecular formula C16H22BrFN2O4 and a molecular weight of 405.26 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID122455978
Molecular FormulaC16H22BrFN2O4
Molecular Weight405.26 g/mol
Exact Mass404.07
IUPAC Nametert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(Br)ncc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrFN2O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)9-10-7-12(17)19-8-11(10)18/h7-8H,9H2,1-6H3
InChIKeyVYKYKZAJPNZZNM-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

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-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122455978) is tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(Br)ncc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is VYKYKZAJPNZZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)9-10-7-12(17)19-8-11(10)18/h7-8H,9H2,1-6H3.
What are the key properties of tert-butyl N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(2-bromo-5-fluoro-4-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-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122455978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).