3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid

C18H32N2O4 — CID 159747193

IUPAC3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)CC1CNC(=O)C1C.CC(C)CC1CNC(=O)C1C(=O)O
InChIInChI=1S/C9H15NO3.C9H17NO/c1-5(2)3-6-4-10-8(11)7(6)9(12)13;1-6(2)4-8-5-10-9(11)7(8)3/h5-7H,3-4H2,1-2H3,(H,10,11)(H,12,13);6-8H,4-5H2,1-3H3,(H,10,11)
InChIKeyNDEMXFXPDSBLJG-UHFFFAOYSA-N
MW340.46 g/mol
LogP1.89
Rot. Bonds5

About 3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid

3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 159747193) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID159747193
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)CC1CNC(=O)C1C.CC(C)CC1CNC(=O)C1C(=O)O
InChIInChI=1S/C9H15NO3.C9H17NO/c1-5(2)3-6-4-10-8(11)7(6)9(12)13;1-6(2)4-8-5-10-9(11)7(8)3/h5-7H,3-4H2,1-2H3,(H,10,11)(H,12,13);6-8H,4-5H2,1-3H3,(H,10,11)
InChIKeyNDEMXFXPDSBLJG-UHFFFAOYSA-N
XLogP1.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid (CID 159747193) is 3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid is CC(C)CC1CNC(=O)C1C.CC(C)CC1CNC(=O)C1C(=O)O.
What is the InChIKey of 3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NDEMXFXPDSBLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3.C9H17NO/c1-5(2)3-6-4-10-8(11)7(6)9(12)13;1-6(2)4-8-5-10-9(11)7(8)3/h5-7H,3-4H2,1-2H3,(H,10,11)(H,12,13);6-8H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid?
3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 340.46 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159747193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).