tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate

C16H22ClN3O4 — CID 58414542

IUPACtert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCOc1c(Cl)ncnc1O[C@H]1CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(21)20-9-5-6-10(20)11(7-9)23-14-12(22-4)13(17)18-8-19-14/h8-11H,5-7H2,1-4H3/t9?,10?,11-/m0/s1
InChIKeyLKWCYJDDWQJPPB-ILDUYXDCSA-N
MW355.82 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 58414542) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID58414542
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Nametert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCOc1c(Cl)ncnc1O[C@H]1CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(21)20-9-5-6-10(20)11(7-9)23-14-12(22-4)13(17)18-8-19-14/h8-11H,5-7H2,1-4H3/t9?,10?,11-/m0/s1
InChIKeyLKWCYJDDWQJPPB-ILDUYXDCSA-N
XLogP3.06
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 58414542) is tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is COc1c(Cl)ncnc1O[C@H]1CC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is LKWCYJDDWQJPPB-ILDUYXDCSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(21)20-9-5-6-10(20)11(7-9)23-14-12(22-4)13(17)18-8-19-14/h8-11H,5-7H2,1-4H3/t9?,10?,11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 355.82 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 58414542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).