tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C17H23ClN2O4 — CID 156848232

IUPACtert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOc1ccc(Cl)c(OCC2C3CC(C3)N2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H23ClN2O4/c1-17(2,3)24-16(21)20-11-7-10(8-11)13(20)9-23-15-12(18)5-6-14(19-15)22-4/h5-6,10-11,13H,7-9H2,1-4H3
InChIKeyILZQLBUTJGKQCK-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156848232) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID156848232
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Nametert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOc1ccc(Cl)c(OCC2C3CC(C3)N2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H23ClN2O4/c1-17(2,3)24-16(21)20-11-7-10(8-11)13(20)9-23-15-12(18)5-6-14(19-15)22-4/h5-6,10-11,13H,7-9H2,1-4H3
InChIKeyILZQLBUTJGKQCK-UHFFFAOYSA-N
XLogP3.52
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 156847970
tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 146602552
tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 172746755
tert-butyl (1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 129229667
tert-butyl 3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54775395
tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10948934
tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162372725
tert-butyl (2S)-2-[(5-amino-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66883332
tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86276472
tert-butyl 3-hydroxy-3-(2-methoxyquinolin-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957302
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
tert-butyl (1S,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 70820601

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156848232) is tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is COc1ccc(Cl)c(OCC2C3CC(C3)N2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is ILZQLBUTJGKQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-17(2,3)24-16(21)20-11-7-10(8-11)13(20)9-23-15-12(18)5-6-14(19-15)22-4/h5-6,10-11,13H,7-9H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 354.83 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156848232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).