1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid

C12H15ClN2O2 — CID 114603068

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1C1CN2CCC1CC2
InChIInChI=1S/C12H15ClN2O2/c13-9-5-10(12(16)17)15(6-9)11-7-14-3-1-8(11)2-4-14/h5-6,8,11H,1-4,7H2,(H,16,17)
InChIKeySYVNMMRIXOMGGL-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.11
Rot. Bonds2

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid

1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid (PubChem CID 114603068) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid
PubChem CID114603068
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1C1CN2CCC1CC2
InChIInChI=1S/C12H15ClN2O2/c13-9-5-10(12(16)17)15(6-9)11-7-14-3-1-8(11)2-4-14/h5-6,8,11H,1-4,7H2,(H,16,17)
InChIKeySYVNMMRIXOMGGL-UHFFFAOYSA-N
XLogP2.11
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid
CID 114604290
4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid
CID 114603950
4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid
CID 114604375
2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one
CID 15656877
4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid
CID 114606965
1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone
CID 71535691
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one
CID 15656870
(3-aminoazetidin-1-yl)-(4-chloro-1-cyclopropylpyrrol-2-yl)methanone
CID 65244336
4-chloro-1-piperidin-1-ylpyrrole-2-carboxylic acid
CID 114606418
(4-chloro-1-cyclopropylpyrrol-2-yl)-piperazin-1-ylmethanone
CID 43640269
3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione
CID 81335487
(2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714386

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid (CID 114603068) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid is O=C(O)c1cc(Cl)cn1C1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid?
The InChIKey is SYVNMMRIXOMGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-9-5-10(12(16)17)15(6-9)11-7-14-3-1-8(11)2-4-14/h5-6,8,11H,1-4,7H2,(H,16,17).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid?
1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid has a molecular weight of 254.72 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid is sourced from PubChem (CID 114603068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).