1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid

C18H18N2O6 — CID 166337102

IUPAC1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid
SMILESO=C(c1ccccc1)c1c[nH]c(C(=O)N2CC(O)C(O)C(C(=O)O)C2)c1
InChIInChI=1S/C18H18N2O6/c21-14-9-20(8-12(16(14)23)18(25)26)17(24)13-6-11(7-19-13)15(22)10-4-2-1-3-5-10/h1-7,12,14,16,19,21,23H,8-9H2,(H,25,26)
InChIKeyAKTHKPULTOUDON-UHFFFAOYSA-N
MW358.35 g/mol
LogP0.12
Rot. Bonds4

About 1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid

1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid (PubChem CID 166337102) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid
PubChem CID166337102
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid
SMILESO=C(c1ccccc1)c1c[nH]c(C(=O)N2CC(O)C(O)C(C(=O)O)C2)c1
InChIInChI=1S/C18H18N2O6/c21-14-9-20(8-12(16(14)23)18(25)26)17(24)13-6-11(7-19-13)15(22)10-4-2-1-3-5-10/h1-7,12,14,16,19,21,23H,8-9H2,(H,25,26)
InChIKeyAKTHKPULTOUDON-UHFFFAOYSA-N
XLogP0.12
TPSA130.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid (CID 166337102) is 1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid is O=C(c1ccccc1)c1c[nH]c(C(=O)N2CC(O)C(O)C(C(=O)O)C2)c1.
What is the InChIKey of 1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid?
The InChIKey is AKTHKPULTOUDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c21-14-9-20(8-12(16(14)23)18(25)26)17(24)13-6-11(7-19-13)15(22)10-4-2-1-3-5-10/h1-7,12,14,16,19,21,23H,8-9H2,(H,25,26).
What are the key properties of 1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid?
1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid has a molecular weight of 358.35 g/mol, XLogP of 0.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-1H-pyrrole-2-carbonyl)-4,5-dihydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 166337102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).