1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid

C14H18N2O4 — CID 79325276

IUPAC1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1CC(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C14H18N2O4/c17-11-6-9-3-4-10(7-11)16(9)13(18)8-15-5-1-2-12(15)14(19)20/h1-2,5,9-11,17H,3-4,6-8H2,(H,19,20)
InChIKeyWVKTYCWLWZBTMH-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.70
Rot. Bonds3

About 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79325276) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79325276
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1CC(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C14H18N2O4/c17-11-6-9-3-4-10(7-11)16(9)13(18)8-15-5-1-2-12(15)14(19)20/h1-2,5,9-11,17H,3-4,6-8H2,(H,19,20)
InChIKeyWVKTYCWLWZBTMH-UHFFFAOYSA-N
XLogP0.70
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79325276) is 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1CC(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is WVKTYCWLWZBTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-11-6-9-3-4-10(7-11)16(9)13(18)8-15-5-1-2-12(15)14(19)20/h1-2,5,9-11,17H,3-4,6-8H2,(H,19,20).
What are the key properties of 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).