3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid

C21H21N3O6 — CID 91081692

IUPAC3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid
SMILESCN1CC[C@@H](c2cc(Oc3ccc(C(=O)N4CCC4)nc3)c(O)c(C(=O)O)c2)C1=O
InChIInChI=1S/C21H21N3O6/c1-23-8-5-14(19(23)26)12-9-15(21(28)29)18(25)17(10-12)30-13-3-4-16(22-11-13)20(27)24-6-2-7-24/h3-4,9-11,14,25H,2,5-8H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyOSGYGEPIKLSAMS-AWEZNQCLSA-N
MW411.41 g/mol
LogP2.07
Rot. Bonds5

About 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid

3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid (PubChem CID 91081692) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid
PubChem CID91081692
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid
SMILESCN1CC[C@@H](c2cc(Oc3ccc(C(=O)N4CCC4)nc3)c(O)c(C(=O)O)c2)C1=O
InChIInChI=1S/C21H21N3O6/c1-23-8-5-14(19(23)26)12-9-15(21(28)29)18(25)17(10-12)30-13-3-4-16(22-11-13)20(27)24-6-2-7-24/h3-4,9-11,14,25H,2,5-8H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyOSGYGEPIKLSAMS-AWEZNQCLSA-N
XLogP2.07
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid?
The IUPAC name of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid (CID 91081692) is 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid is CN1CC[C@@H](c2cc(Oc3ccc(C(=O)N4CCC4)nc3)c(O)c(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid?
The InChIKey is OSGYGEPIKLSAMS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-23-8-5-14(19(23)26)12-9-15(21(28)29)18(25)17(10-12)30-13-3-4-16(22-11-13)20(27)24-6-2-7-24/h3-4,9-11,14,25H,2,5-8H2,1H3,(H,28,29)/t14-/m0/s1.
What are the key properties of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid?
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid has a molecular weight of 411.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 91081692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).