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

C19H19NO5 — CID 110159417

IUPAC4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid
SMILESCc1ccccc1C(=O)N1C[C@@H](O)[C@H](Oc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C19H19NO5/c1-12-4-2-3-5-15(12)18(22)20-10-16(21)17(11-20)25-14-8-6-13(7-9-14)19(23)24/h2-9,16-17,21H,10-11H2,1H3,(H,23,24)/t16-,17-/m1/s1
InChIKeyMEKAQHHAVPCWHQ-IAGOWNOFSA-N
MW341.36 g/mol
LogP1.96
Rot. Bonds4

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

4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid (PubChem CID 110159417) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid
PubChem CID110159417
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid
SMILESCc1ccccc1C(=O)N1C[C@@H](O)[C@H](Oc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C19H19NO5/c1-12-4-2-3-5-15(12)18(22)20-10-16(21)17(11-20)25-14-8-6-13(7-9-14)19(23)24/h2-9,16-17,21H,10-11H2,1H3,(H,23,24)/t16-,17-/m1/s1
InChIKeyMEKAQHHAVPCWHQ-IAGOWNOFSA-N
XLogP1.96
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 110145191
3-[(3R,4R)-4-hydroxy-1-(3-methylpyridine-2-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
CID 110146812
[4-(2-methylbenzoyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 110802129
2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681215
2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid
CID 107214692
3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
CID 110146718
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
tert-butyl 3-hydroxy-4-(4-phenoxyphenoxy)piperidine-1-carboxylate;ethanol
CID 139830630
[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 110658291
2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
CID 110159734
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid
CID 110146479

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid?
The IUPAC name of 4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid (CID 110159417) is 4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid?
The canonical SMILES for 4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid is Cc1ccccc1C(=O)N1C[C@@H](O)[C@H](Oc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid?
The InChIKey is MEKAQHHAVPCWHQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-4-2-3-5-15(12)18(22)20-10-16(21)17(11-20)25-14-8-6-13(7-9-14)19(23)24/h2-9,16-17,21H,10-11H2,1H3,(H,23,24)/t16-,17-/m1/s1.
What are the key properties of 4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid?
4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 341.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 110159417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).