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

C16H22ClN3O3 — CID 58414630

IUPACtert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1c(Cl)ncnc1O[C@H]1CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClN3O3/c1-9-13(17)18-8-19-14(9)22-12-7-10-5-6-11(12)20(10)15(21)23-16(2,3)4/h8,10-12H,5-7H2,1-4H3/t10?,11?,12-/m0/s1
InChIKeyCMKQQUBYOHLKQO-MCIGGMRASA-N
MW339.82 g/mol
LogP3.36
Rot. Bonds2

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

tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 58414630) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID58414630
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Nametert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1c(Cl)ncnc1O[C@H]1CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClN3O3/c1-9-13(17)18-8-19-14(9)22-12-7-10-5-6-11(12)20(10)15(21)23-16(2,3)4/h8,10-12H,5-7H2,1-4H3/t10?,11?,12-/m0/s1
InChIKeyCMKQQUBYOHLKQO-MCIGGMRASA-N
XLogP3.36
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 58414630) is tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is Cc1c(Cl)ncnc1O[C@H]1CC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is CMKQQUBYOHLKQO-MCIGGMRASA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-9-13(17)18-8-19-14(9)22-12-7-10-5-6-11(12)20(10)15(21)23-16(2,3)4/h8,10-12H,5-7H2,1-4H3/t10?,11?,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 58414630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).