methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate

C13H16N2O2 — CID 10657207

IUPACmethyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCOC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1cccnc1)C2
InChIInChI=1S/C13H16N2O2/c1-17-13(16)15-10-4-5-12(15)11(7-10)9-3-2-6-14-8-9/h2-3,6,8,10-12H,4-5,7H2,1H3/t10-,11+,12+/m0/s1
InChIKeyWBAYSZVTFZSVLS-QJPTWQEYSA-N
MW232.28 g/mol
LogP2.17
Rot. Bonds1

About methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate

methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 10657207) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID10657207
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCOC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1cccnc1)C2
InChIInChI=1S/C13H16N2O2/c1-17-13(16)15-10-4-5-12(15)11(7-10)9-3-2-6-14-8-9/h2-3,6,8,10-12H,4-5,7H2,1H3/t10-,11+,12+/m0/s1
InChIKeyWBAYSZVTFZSVLS-QJPTWQEYSA-N
XLogP2.17
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10107410
methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 102123810
methyl (2S,3S,5R)-8-methyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 91079858
(1S,5R,6R)-8-methyl-6-pyridin-3-yl-8-azabicyclo[3.2.1]octane
CID 10774486
trans-methyl (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
CID 118994202
methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 129440133
tert-butyl 2-(6-iodo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 59737022
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 162585991
1-[2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
CID 15161196
methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 97416726
methyl 2-(2-pyridin-3-ylcycloheptyl)acetate
CID 82244502

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 10657207) is methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate is COC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1cccnc1)C2.
What is the InChIKey of methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is WBAYSZVTFZSVLS-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-17-13(16)15-10-4-5-12(15)11(7-10)9-3-2-6-14-8-9/h2-3,6,8,10-12H,4-5,7H2,1H3/t10-,11+,12+/m0/s1.
What are the key properties of methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 10657207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).