methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate

C14H16N2O3 — CID 176763980

IUPACmethyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CC1N2C(=O)c1ccccn1
InChIInChI=1S/C14H16N2O3/c1-19-14(18)10-6-5-9-8-12(10)16(9)13(17)11-4-2-3-7-15-11/h2-4,7,9-10,12H,5-6,8H2,1H3/t9-,10-,12?/m1/s1
InChIKeyWAEIDOIBRXLTPJ-UVTZGIPTSA-N
MW260.29 g/mol
LogP1.25
Rot. Bonds2

About methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate

methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate (PubChem CID 176763980) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate
PubChem CID176763980
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CC1N2C(=O)c1ccccn1
InChIInChI=1S/C14H16N2O3/c1-19-14(18)10-6-5-9-8-12(10)16(9)13(17)11-4-2-3-7-15-11/h2-4,7,9-10,12H,5-6,8H2,1H3/t9-,10-,12?/m1/s1
InChIKeyWAEIDOIBRXLTPJ-UVTZGIPTSA-N
XLogP1.25
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate?
The IUPAC name of methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate (CID 176763980) is methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate?
The canonical SMILES for methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate is COC(=O)[C@@H]1CC[C@@H]2CC1N2C(=O)c1ccccn1.
What is the InChIKey of methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate?
The InChIKey is WAEIDOIBRXLTPJ-UVTZGIPTSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-14(18)10-6-5-9-8-12(10)16(9)13(17)11-4-2-3-7-15-11/h2-4,7,9-10,12H,5-6,8H2,1H3/t9-,10-,12?/m1/s1.
What are the key properties of methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate?
methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-6-(pyridine-2-carbonyl)-6-azabicyclo[3.1.1]heptane-2-carboxylate is sourced from PubChem (CID 176763980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).