4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid

C19H21NO4 — CID 122033957

IUPAC4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1cccc(C2CC(O)CN2Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H21NO4/c1-24-17-4-2-3-15(9-17)18-10-16(21)12-20(18)11-13-5-7-14(8-6-13)19(22)23/h2-9,16,18,21H,10-12H2,1H3,(H,22,23)
InChIKeyQJPSRKMBFAOVOA-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.70
Rot. Bonds5

About 4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid

4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 122033957) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID122033957
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1cccc(C2CC(O)CN2Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H21NO4/c1-24-17-4-2-3-15(9-17)18-10-16(21)12-20(18)11-13-5-7-14(8-6-13)19(22)23/h2-9,16,18,21H,10-12H2,1H3,(H,22,23)
InChIKeyQJPSRKMBFAOVOA-UHFFFAOYSA-N
XLogP2.70
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100737617
(3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481070
1-(azetidin-1-yl)-2-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 128965750
2-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 100736817
(3S,5R)-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481177
N-cyclopropyl-2-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 129481337
4-[[4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 74507350
1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 167793030
(3S,5R)-5-(3-methoxyphenyl)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350021
(3S,5R)-5-(3-methoxyphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-ol
CID 100736947
(3R,5R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481272
(3R,5S)-1-(2-ethoxyethyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481356

Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid (CID 122033957) is 4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid is COc1cccc(C2CC(O)CN2Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is QJPSRKMBFAOVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-24-17-4-2-3-15(9-17)18-10-16(21)12-20(18)11-13-5-7-14(8-6-13)19(22)23/h2-9,16,18,21H,10-12H2,1H3,(H,22,23).
What are the key properties of 4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid?
4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122033957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).