tert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H22BrFN2O5 — CID 170733430

IUPACtert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(Br)c(F)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrFN2O5/c1-15(2,3)24-13(21)20(14(22)25-16(4,5)6)10-8-9(18)11(17)19-12(10)23-7/h8H,1-7H3
InChIKeyDFLPSRHIYOTWPX-UHFFFAOYSA-N
MW421.26 g/mol
LogP4.67
Rot. Bonds2

About tert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 170733430) has the molecular formula C16H22BrFN2O5 and a molecular weight of 421.26 g/mol. Its IUPAC name is tert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID170733430
Molecular FormulaC16H22BrFN2O5
Molecular Weight421.26 g/mol
Exact Mass420.07
IUPAC Nametert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(Br)c(F)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrFN2O5/c1-15(2,3)24-13(21)20(14(22)25-16(4,5)6)10-8-9(18)11(17)19-12(10)23-7/h8H,1-7H3
InChIKeyDFLPSRHIYOTWPX-UHFFFAOYSA-N
XLogP4.67
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 170733430) is tert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1nc(Br)c(F)cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is DFLPSRHIYOTWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O5/c1-15(2,3)24-13(21)20(14(22)25-16(4,5)6)10-8-9(18)11(17)19-12(10)23-7/h8H,1-7H3.
What are the key properties of tert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 421.26 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 170733430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).