1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid

C17H23N2O5+ — CID 87270244

IUPAC1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid
SMILESCN1C(=O)[N+](Cc2ccccc2)(C(=O)O)CC1(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H22N2O5/c1-16(2,3)17(13(20)21)11-19(15(23)24,14(22)18(17)4)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H-,20,21,23,24)/p+1
InChIKeyNCMZCPODRLUGMP-UHFFFAOYSA-O
MW335.38 g/mol
LogP2.62
Rot. Bonds3

About 1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid

1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid (PubChem CID 87270244) has the molecular formula C17H23N2O5+ and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid
PubChem CID87270244
Molecular FormulaC17H23N2O5+
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid
SMILESCN1C(=O)[N+](Cc2ccccc2)(C(=O)O)CC1(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H22N2O5/c1-16(2,3)17(13(20)21)11-19(15(23)24,14(22)18(17)4)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H-,20,21,23,24)/p+1
InChIKeyNCMZCPODRLUGMP-UHFFFAOYSA-O
XLogP2.62
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid?
The IUPAC name of 1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid (CID 87270244) is 1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid.
What is the SMILES notation for 1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid?
The canonical SMILES for 1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid is CN1C(=O)[N+](Cc2ccccc2)(C(=O)O)CC1(C(=O)O)C(C)(C)C.
What is the InChIKey of 1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid?
The InChIKey is NCMZCPODRLUGMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N2O5/c1-16(2,3)17(13(20)21)11-19(15(23)24,14(22)18(17)4)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H-,20,21,23,24)/p+1.
What are the key properties of 1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid?
1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid is sourced from PubChem (CID 87270244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).