tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H22BrFN2O4 — CID 174161634

IUPACtert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(CBr)c1F
InChIInChI=1S/C16H22BrFN2O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)12-11(18)10(9-17)7-8-19-12/h7-8H,9H2,1-6H3
InChIKeyNBTOPARAVQAYNA-UHFFFAOYSA-N
MW405.26 g/mol
LogP4.79
Rot. Bonds2

About tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 174161634) has the molecular formula C16H22BrFN2O4 and a molecular weight of 405.26 g/mol. Its IUPAC name is tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID174161634
Molecular FormulaC16H22BrFN2O4
Molecular Weight405.26 g/mol
Exact Mass404.07
IUPAC Nametert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(CBr)c1F
InChIInChI=1S/C16H22BrFN2O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)12-11(18)10(9-17)7-8-19-12/h7-8H,9H2,1-6H3
InChIKeyNBTOPARAVQAYNA-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate
CID 141274850
(3-fluoro-4-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161572
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772
tert-butyl N-[3-fluoro-4-[[5-(2-fluoro-4-methoxyphenoxy)-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161713
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974
tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161497
[4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161821
tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163250241
tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 171815259
tert-butyl N-(2-bromopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142721523
[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161657

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 174161634) is tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(CBr)c1F.
What is the InChIKey of tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is NBTOPARAVQAYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)12-11(18)10(9-17)7-8-19-12/h7-8H,9H2,1-6H3.
What are the key properties of tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 405.26 g/mol, XLogP of 4.79, 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-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 174161634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).