2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid

C17H25N3O5Se — CID 175561459

IUPAC2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cnc(C2[Se]C(C(C)(C)C)N(C=O)C2C(=O)O)c1
InChIInChI=1S/C17H25N3O5Se/c1-16(2,3)14-20(9-21)11(13(22)23)12(26-14)10-7-19(8-18-10)15(24)25-17(4,5)6/h7-9,11-12,14H,1-6H3,(H,22,23)
InChIKeyADEKXDRPCRSEBD-UHFFFAOYSA-N
MW430.36 g/mol
LogP1.71
Rot. Bonds3

About 2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid

2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid (PubChem CID 175561459) has the molecular formula C17H25N3O5Se and a molecular weight of 430.36 g/mol. Its IUPAC name is 2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid
PubChem CID175561459
Molecular FormulaC17H25N3O5Se
Molecular Weight430.36 g/mol
Exact Mass431.10
IUPAC Name2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cnc(C2[Se]C(C(C)(C)C)N(C=O)C2C(=O)O)c1
InChIInChI=1S/C17H25N3O5Se/c1-16(2,3)14-20(9-21)11(13(22)23)12(26-14)10-7-19(8-18-10)15(24)25-17(4,5)6/h7-9,11-12,14H,1-6H3,(H,22,23)
InChIKeyADEKXDRPCRSEBD-UHFFFAOYSA-N
XLogP1.71
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955
tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate
CID 24879572
tert-butyl 4-(3-methylbutan-2-yl)imidazole-1-carboxylate
CID 153447175
tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810
tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate
CID 131736961
(3S,6R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 162344035
tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate
CID 68839882
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-1-carboxylate
CID 819122
tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate
CID 147715738
tert-butyl 4-[5-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-1-yl]imidazole-1-carboxylate
CID 18679713
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
CID 163355468

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid (CID 175561459) is 2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid is CC(C)(C)OC(=O)n1cnc(C2[Se]C(C(C)(C)C)N(C=O)C2C(=O)O)c1.
What is the InChIKey of 2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid?
The InChIKey is ADEKXDRPCRSEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5Se/c1-16(2,3)14-20(9-21)11(13(22)23)12(26-14)10-7-19(8-18-10)15(24)25-17(4,5)6/h7-9,11-12,14H,1-6H3,(H,22,23).
What are the key properties of 2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid?
2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid has a molecular weight of 430.36 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid is sourced from PubChem (CID 175561459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).