methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate

C14H20N2O2 — CID 90679941

IUPACmethyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1ccc[nH]1)N2C
InChIInChI=1S/C14H20N2O2/c1-16-9-5-6-12(16)13(11-4-3-7-15-11)10(8-9)14(17)18-2/h3-4,7,9-10,12-13,15H,5-6,8H2,1-2H3/t9-,10+,12-,13-/m1/s1
InChIKeyOIZWVNZMCVNJSW-LYIQGSDWSA-N
MW248.33 g/mol
LogP1.75
Rot. Bonds2

About methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate

methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90679941) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90679941
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1ccc[nH]1)N2C
InChIInChI=1S/C14H20N2O2/c1-16-9-5-6-12(16)13(11-4-3-7-15-11)10(8-9)14(17)18-2/h3-4,7,9-10,12-13,15H,5-6,8H2,1-2H3/t9-,10+,12-,13-/m1/s1
InChIKeyOIZWVNZMCVNJSW-LYIQGSDWSA-N
XLogP1.75
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90679941) is methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1ccc[nH]1)N2C.
What is the InChIKey of methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is OIZWVNZMCVNJSW-LYIQGSDWSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-16-9-5-6-12(16)13(11-4-3-7-15-11)10(8-9)14(17)18-2/h3-4,7,9-10,12-13,15H,5-6,8H2,1-2H3/t9-,10+,12-,13-/m1/s1.
What are the key properties of methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90679941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).