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

C14H20N2O2 — CID 3052002

IUPACmethyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CCC(C1c1ccc[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
InChIKeyOIZWVNZMCVNJSW-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.75
Rot. Bonds2

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

methyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 3052002) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID3052002
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CCC(C1c1ccc[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
InChIKeyOIZWVNZMCVNJSW-UHFFFAOYSA-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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Related Compounds

3-[4-(1-Methyl-1H-pyrrol-2-yl)-phenyl]-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 11724711
3-[4-(1,3-Dimethyl-1H-pyrrol-2-yl)-phenyl]-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 44363457
3-[4-(1-Ethyl-1H-pyrrol-2-yl)-phenyl]-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 44363465
methyl (1R,2S,3R,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679940
methyl (1R,2S,3S,5R)-8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679941
(3S*,4S*)-1-[(cyclopentylamino)carbonyl]-4-(2-pyridinyl)-3-pyrrolidinecarboxylic acid
CID 72921220
methyl 4-[[3,4-diethyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylideneamino]cyclohexane-1-carboxylate
CID 178292420
Methyl 3-(pyridin-2-yl)butanoate
CID 13643104
Methyl 3-(1H-pyrrol-2-yl)propanoate
CID 14668764
3-(1H-pyrrol-2-yl)butanoic acid
CID 57209736
(2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid
CID 163650610
methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate
CID 163665434

Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 3052002) is methyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1CC2CCC(C1c1ccc[nH]1)N2C.
What is the InChIKey of methyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is OIZWVNZMCVNJSW-UHFFFAOYSA-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.
What are the key properties of methyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl 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 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 3052002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).