3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid

C18H18N2O5 — CID 110146812

IUPAC3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
SMILESCc1cccnc1C(=O)N1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C18H18N2O5/c1-11-4-3-7-19-16(11)17(22)20-9-14(21)15(10-20)25-13-6-2-5-12(8-13)18(23)24/h2-8,14-15,21H,9-10H2,1H3,(H,23,24)/t14-,15-/m1/s1
InChIKeyQVUVKCNDUSMITR-HUUCEWRRSA-N
MW342.35 g/mol
LogP1.35
Rot. Bonds4

About 3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid

3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid (PubChem CID 110146812) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
PubChem CID110146812
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
SMILESCc1cccnc1C(=O)N1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C18H18N2O5/c1-11-4-3-7-19-16(11)17(22)20-9-14(21)15(10-20)25-13-6-2-5-12(8-13)18(23)24/h2-8,14-15,21H,9-10H2,1H3,(H,23,24)/t14-,15-/m1/s1
InChIKeyQVUVKCNDUSMITR-HUUCEWRRSA-N
XLogP1.35
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
CID 110146718
(3-hydroxyazetidin-1-yl)-(3-methyl-2-pyridinyl)methanone
CID 63106422
4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid
CID 110159417
[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 110145191
[(3R)-3-hydroxypyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 66291772
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 110146810
5-methyl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 122117858
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 110146828
(3-aminopyrrolidin-1-yl)-(3-methyl-2-pyridinyl)methanone;dihydrochloride
CID 119482706
(6R)-6-methyl-4-(3-methylpyridine-2-carbonyl)morpholine-2-carboxylic acid
CID 120536159
3-[(3R,4R)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid
CID 110146723
tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate
CID 110153642

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid (CID 110146812) is 3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid is Cc1cccnc1C(=O)N1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid?
The InChIKey is QVUVKCNDUSMITR-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11-4-3-7-19-16(11)17(22)20-9-14(21)15(10-20)25-13-6-2-5-12(8-13)18(23)24/h2-8,14-15,21H,9-10H2,1H3,(H,23,24)/t14-,15-/m1/s1.
What are the key properties of 3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid?
3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 342.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 110146812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).