3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

C12H13NO4 — CID 84727070

IUPAC3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)(c2cccc(O)c2)CC1=O
InChIInChI=1S/C12H13NO4/c1-13-7-12(11(16)17,6-10(13)15)8-3-2-4-9(14)5-8/h2-5,14H,6-7H2,1H3,(H,16,17)
InChIKeyNKYFWMBQNGFHQN-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.58
Rot. Bonds2

About 3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 84727070) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID84727070
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)(c2cccc(O)c2)CC1=O
InChIInChI=1S/C12H13NO4/c1-13-7-12(11(16)17,6-10(13)15)8-3-2-4-9(14)5-8/h2-5,14H,6-7H2,1H3,(H,16,17)
InChIKeyNKYFWMBQNGFHQN-UHFFFAOYSA-N
XLogP0.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
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1-(3-hydroxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
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1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride
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2-(3-hydroxyphenyl)oxetane-2-carboxylic acid
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CID 86260595
1-(3-hydroxyphenyl)-3-methyl-3-phenylpyrrolidine-2,5-dione
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1-(3-methylphenyl)cyclopent-3-ene-1-carboxylic acid
CID 65353598
1-[3-(1-methylpyrrolidin-3-yl)phenyl]cyclopentane-1-carboxylic acid
CID 117436357
(1R)-2-(3-hydroxyphenyl)-2-propan-2-ylcyclopropane-1-carboxylic acid
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3-[(3S)-1,3-dimethylazepan-3-yl]phenol
CID 143979159
3-(3,4-dimethyl-3-azabicyclo[3.1.0]hexan-1-yl)phenol
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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid (CID 84727070) is 3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid is CN1CC(C(=O)O)(c2cccc(O)c2)CC1=O.
What is the InChIKey of 3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NKYFWMBQNGFHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-13-7-12(11(16)17,6-10(13)15)8-3-2-4-9(14)5-8/h2-5,14H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 84727070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).