3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid

C22H24N2O7 — CID 108753947

IUPAC3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid
SMILESCOc1ccc(CCN2CC(C(=O)Nc3cc(C(=O)O)ccc3O)CC2=O)cc1OC
InChIInChI=1S/C22H24N2O7/c1-30-18-6-3-13(9-19(18)31-2)7-8-24-12-15(11-20(24)26)21(27)23-16-10-14(22(28)29)4-5-17(16)25/h3-6,9-10,15,25H,7-8,11-12H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyQBZLNUXKVKFQQY-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.14
Rot. Bonds8

About 3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid

3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid (PubChem CID 108753947) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid
PubChem CID108753947
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid
SMILESCOc1ccc(CCN2CC(C(=O)Nc3cc(C(=O)O)ccc3O)CC2=O)cc1OC
InChIInChI=1S/C22H24N2O7/c1-30-18-6-3-13(9-19(18)31-2)7-8-24-12-15(11-20(24)26)21(27)23-16-10-14(22(28)29)4-5-17(16)25/h3-6,9-10,15,25H,7-8,11-12H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyQBZLNUXKVKFQQY-UHFFFAOYSA-N
XLogP2.14
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 51868944
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42989525
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108767439
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55407669
(3R)-N-(4-bromo-2-fluorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 41226879
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 108762043
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42655350
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010153

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid (CID 108753947) is 3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid is COc1ccc(CCN2CC(C(=O)Nc3cc(C(=O)O)ccc3O)CC2=O)cc1OC.
What is the InChIKey of 3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid?
The InChIKey is QBZLNUXKVKFQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-30-18-6-3-13(9-19(18)31-2)7-8-24-12-15(11-20(24)26)21(27)23-16-10-14(22(28)29)4-5-17(16)25/h3-6,9-10,15,25H,7-8,11-12H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid?
3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid has a molecular weight of 428.44 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 108753947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).