1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid

C13H19N4O3+ — CID 87548410

IUPAC1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid
SMILESCN1C(=O)[N+](c2cnccn2)(C(C)(C)C)CC1C(=O)O
InChIInChI=1S/C13H18N4O3/c1-13(2,3)17(10-7-14-5-6-15-10)8-9(11(18)19)16(4)12(17)20/h5-7,9H,8H2,1-4H3/p+1
InChIKeyZHXKWDMSHSCLCM-UHFFFAOYSA-O
MW279.32 g/mol
LogP1.10
Rot. Bonds2

About 1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid

1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid (PubChem CID 87548410) has the molecular formula C13H19N4O3+ and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid
PubChem CID87548410
Molecular FormulaC13H19N4O3+
Molecular Weight279.32 g/mol
Exact Mass279.15
IUPAC Name1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid
SMILESCN1C(=O)[N+](c2cnccn2)(C(C)(C)C)CC1C(=O)O
InChIInChI=1S/C13H18N4O3/c1-13(2,3)17(10-7-14-5-6-15-10)8-9(11(18)19)16(4)12(17)20/h5-7,9H,8H2,1-4H3/p+1
InChIKeyZHXKWDMSHSCLCM-UHFFFAOYSA-O
XLogP1.10
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-1-(6-fluoro-3-pyridinyl)-3-methyl-2-oxoimidazolidin-1-ium-4-carboxylic acid
CID 87548987
(4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate
CID 87270170
tert-butyl 3-methyl-2-oxo-1-pyrazin-2-ylimidazolidine-4-carboxylate
CID 67103400
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid
CID 155757076
(3R)-5-oxo-1-pyrazin-2-ylpyrrolidine-3-carboxylic acid
CID 28875657
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173988
tert-butyl N-(1-pyrazin-2-ylazetidin-3-yl)carbamate
CID 66570422
1-tert-butyl-3-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 68718129
(2R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;(3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 160516256
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219
2-hydroxy-2-methyl-N-pyrazin-2-ylpropanamide
CID 103429544
3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxoimidazolidine-4-carboxylic acid
CID 146596831

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid (CID 87548410) is 1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid is CN1C(=O)[N+](c2cnccn2)(C(C)(C)C)CC1C(=O)O.
What is the InChIKey of 1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid?
The InChIKey is ZHXKWDMSHSCLCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4O3/c1-13(2,3)17(10-7-14-5-6-15-10)8-9(11(18)19)16(4)12(17)20/h5-7,9H,8H2,1-4H3/p+1.
What are the key properties of 1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid?
1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-2-oxo-1-pyrazin-2-ylimidazolidin-1-ium-4-carboxylic acid is sourced from PubChem (CID 87548410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).