5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid

C20H22N2O6 — CID 119226436

IUPAC5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCOc1ccc(C)cc1N1CC(C(=O)NCc2cc(C(=O)O)c(C)o2)CC1=O
InChIInChI=1S/C20H22N2O6/c1-11-4-5-17(27-3)16(6-11)22-10-13(7-18(22)23)19(24)21-9-14-8-15(20(25)26)12(2)28-14/h4-6,8,13H,7,9-10H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyKZBAAUVTPPBYPH-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.27
Rot. Bonds6

About 5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226436) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226436
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCOc1ccc(C)cc1N1CC(C(=O)NCc2cc(C(=O)O)c(C)o2)CC1=O
InChIInChI=1S/C20H22N2O6/c1-11-4-5-17(27-3)16(6-11)22-10-13(7-18(22)23)19(24)21-9-14-8-15(20(25)26)12(2)28-14/h4-6,8,13H,7,9-10H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyKZBAAUVTPPBYPH-UHFFFAOYSA-N
XLogP2.27
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-(2-methoxy-5-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9455442
4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108788320
1-(2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17191897
N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78823927
1-(2-methoxy-5-methylphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119501870
1-(2-methoxy-5-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55587450
methyl 5-[[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 55612456
(3R)-1-(2-methoxy-5-methylphenyl)-5-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 9363496
(3S)-1-(2-methoxy-5-methylphenyl)-5-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 9363499
(3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26954643
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 85002063
4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541802

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226436) is 5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid is COc1ccc(C)cc1N1CC(C(=O)NCc2cc(C(=O)O)c(C)o2)CC1=O.
What is the InChIKey of 5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is KZBAAUVTPPBYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-11-4-5-17(27-3)16(6-11)22-10-13(7-18(22)23)19(24)21-9-14-8-15(20(25)26)12(2)28-14/h4-6,8,13H,7,9-10H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 386.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).