(4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate

C13H20N4O3 — CID 87270170

IUPAC(4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate
SMILESCN1C(=O)[N+](c2cncn2C)(C(C)(C)C)C[C@H]1C(=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-13(2,3)17(10-6-14-8-15(10)4)7-9(11(18)19)16(5)12(17)20/h6,8-9H,7H2,1-5H3/t9-,17?/m0/s1
InChIKeyQILROQQXSAVNIH-WFVOFKTRSA-N
MW280.33 g/mol
LogP-0.29
Rot. Bonds2

About (4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate

(4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate (PubChem CID 87270170) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name(4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate
PubChem CID87270170
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate
SMILESCN1C(=O)[N+](c2cncn2C)(C(C)(C)C)C[C@H]1C(=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-13(2,3)17(10-6-14-8-15(10)4)7-9(11(18)19)16(5)12(17)20/h6,8-9H,7H2,1-5H3/t9-,17?/m0/s1
InChIKeyQILROQQXSAVNIH-WFVOFKTRSA-N
XLogP-0.29
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate?
The IUPAC name of (4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate (CID 87270170) is (4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate.
What is the SMILES notation for (4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate?
The canonical SMILES for (4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate is CN1C(=O)[N+](c2cncn2C)(C(C)(C)C)C[C@H]1C(=O)[O-].
What is the InChIKey of (4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate?
The InChIKey is QILROQQXSAVNIH-WFVOFKTRSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-13(2,3)17(10-6-14-8-15(10)4)7-9(11(18)19)16(5)12(17)20/h6,8-9H,7H2,1-5H3/t9-,17?/m0/s1.
What are the key properties of (4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate?
(4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate has a molecular weight of 280.33 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-tert-butyl-3-methyl-1-(3-methylimidazol-4-yl)-2-oxoimidazolidin-1-ium-4-carboxylate is sourced from PubChem (CID 87270170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).