1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid

C14H19FN3O3+ — CID 87548987

IUPAC1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid
SMILESCN1C(=O)[N+](c2ccc(F)nc2)(C(C)(C)C)CC1C(=O)O
InChIInChI=1S/C14H18FN3O3/c1-14(2,3)18(9-5-6-11(15)16-7-9)8-10(12(19)20)17(4)13(18)21/h5-7,10H,8H2,1-4H3/p+1
InChIKeyVBLWWFNXCWJBTQ-UHFFFAOYSA-O
MW296.32 g/mol
LogP1.85
Rot. Bonds2

About 1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid

1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid (PubChem CID 87548987) has the molecular formula C14H19FN3O3+ and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid
PubChem CID87548987
Molecular FormulaC14H19FN3O3+
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid
SMILESCN1C(=O)[N+](c2ccc(F)nc2)(C(C)(C)C)CC1C(=O)O
InChIInChI=1S/C14H18FN3O3/c1-14(2,3)18(9-5-6-11(15)16-7-9)8-10(12(19)20)17(4)13(18)21/h5-7,10H,8H2,1-4H3/p+1
InChIKeyVBLWWFNXCWJBTQ-UHFFFAOYSA-O
XLogP1.85
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid (CID 87548987) is 1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid is CN1C(=O)[N+](c2ccc(F)nc2)(C(C)(C)C)CC1C(=O)O.
What is the InChIKey of 1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid?
The InChIKey is VBLWWFNXCWJBTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18FN3O3/c1-14(2,3)18(9-5-6-11(15)16-7-9)8-10(12(19)20)17(4)13(18)21/h5-7,10H,8H2,1-4H3/p+1.
What are the key properties of 1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid?
1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid is sourced from PubChem (CID 87548987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).