2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid

C20H22N2O5 — CID 125150129

IUPAC2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1ccc(N2CC[C@H](C(=O)N(C)Cc3cc(C(=O)O)c(C)o3)C2=O)cc1
InChIInChI=1S/C20H22N2O5/c1-12-4-6-14(7-5-12)22-9-8-16(19(22)24)18(23)21(3)11-15-10-17(20(25)26)13(2)27-15/h4-7,10,16H,8-9,11H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyBWBNKRJEJNCVHU-MRXNPFEDSA-N
MW370.41 g/mol
LogP2.61
Rot. Bonds5

About 2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 125150129) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid
PubChem CID125150129
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1ccc(N2CC[C@H](C(=O)N(C)Cc3cc(C(=O)O)c(C)o3)C2=O)cc1
InChIInChI=1S/C20H22N2O5/c1-12-4-6-14(7-5-12)22-9-8-16(19(22)24)18(23)21(3)11-15-10-17(20(25)26)13(2)27-15/h4-7,10,16H,8-9,11H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyBWBNKRJEJNCVHU-MRXNPFEDSA-N
XLogP2.61
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid (CID 125150129) is 2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid is Cc1ccc(N2CC[C@H](C(=O)N(C)Cc3cc(C(=O)O)c(C)o3)C2=O)cc1.
What is the InChIKey of 2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is BWBNKRJEJNCVHU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-12-4-6-14(7-5-12)22-9-8-16(19(22)24)18(23)21(3)11-15-10-17(20(25)26)13(2)27-15/h4-7,10,16H,8-9,11H2,1-3H3,(H,25,26)/t16-/m1/s1.
What are the key properties of 2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-[(3R)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 125150129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).