3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid

C15H21NO4 — CID 84752395

IUPAC3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid
SMILESCOc1cc(CC(C)(C(=O)O)N2CCCC2)ccc1O
InChIInChI=1S/C15H21NO4/c1-15(14(18)19,16-7-3-4-8-16)10-11-5-6-12(17)13(9-11)20-2/h5-6,9,17H,3-4,7-8,10H2,1-2H3,(H,18,19)
InChIKeyMXXXUVPLQMCING-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.88
Rot. Bonds5

About 3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid

3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid (PubChem CID 84752395) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid
PubChem CID84752395
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid
SMILESCOc1cc(CC(C)(C(=O)O)N2CCCC2)ccc1O
InChIInChI=1S/C15H21NO4/c1-15(14(18)19,16-7-3-4-8-16)10-11-5-6-12(17)13(9-11)20-2/h5-6,9,17H,3-4,7-8,10H2,1-2H3,(H,18,19)
InChIKeyMXXXUVPLQMCING-UHFFFAOYSA-N
XLogP1.88
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-amino-2-piperidin-1-ylpropyl)-2-methoxyphenol
CID 84748251
4-[2-amino-2-(azepan-1-yl)propyl]-2-methoxyphenol
CID 84747554
2-methoxy-4-(2-methyl-2-piperazin-1-ylpropyl)phenol
CID 116987601
2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747123
4-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803460
N-[(4-hydroxy-3-methoxyphenyl)methyl]azocane-1-carboxamide
CID 121497136
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpent-2-en-1-one
CID 11630663
4-(3-amino-2-hydroxy-2-methylpropyl)-2-methoxyphenol
CID 82023643
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65054045
acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid (CID 84752395) is 3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid is COc1cc(CC(C)(C(=O)O)N2CCCC2)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid?
The InChIKey is MXXXUVPLQMCING-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(14(18)19,16-7-3-4-8-16)10-11-5-6-12(17)13(9-11)20-2/h5-6,9,17H,3-4,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid?
3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 84752395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).