tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate

C16H20N2O3 — CID 58629663

IUPACtert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2(c3cccnc3)CCC1C2
InChIInChI=1S/C16H20N2O3/c1-15(2,3)21-14(20)18-12-6-7-16(9-12,13(18)19)11-5-4-8-17-10-11/h4-5,8,10,12H,6-7,9H2,1-3H3
InChIKeyCFXSKKNVMATRFA-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.65
Rot. Bonds1

About tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58629663) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58629663
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2(c3cccnc3)CCC1C2
InChIInChI=1S/C16H20N2O3/c1-15(2,3)21-14(20)18-12-6-7-16(9-12,13(18)19)11-5-4-8-17-10-11/h4-5,8,10,12H,6-7,9H2,1-3H3
InChIKeyCFXSKKNVMATRFA-UHFFFAOYSA-N
XLogP2.65
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 58629663) is tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)C2(c3cccnc3)CCC1C2.
What is the InChIKey of tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CFXSKKNVMATRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-15(2,3)21-14(20)18-12-6-7-16(9-12,13(18)19)11-5-4-8-17-10-11/h4-5,8,10,12H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58629663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).