tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate

C13H15N3O2 — CID 15069639

IUPACtert-butyl 1-pyridin-3-ylimidazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cn(-c2cccnc2)cn1
InChIInChI=1S/C13H15N3O2/c1-13(2,3)18-12(17)11-8-16(9-15-11)10-5-4-6-14-7-10/h4-9H,1-3H3
InChIKeyOPVWZXWXCQYKLC-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate

tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate (PubChem CID 15069639) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-pyridin-3-ylimidazole-4-carboxylate
PubChem CID15069639
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nametert-butyl 1-pyridin-3-ylimidazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cn(-c2cccnc2)cn1
InChIInChI=1S/C13H15N3O2/c1-13(2,3)18-12(17)11-8-16(9-15-11)10-5-4-6-14-7-10/h4-9H,1-3H3
InChIKeyOPVWZXWXCQYKLC-UHFFFAOYSA-N
XLogP2.22
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate?
The IUPAC name of tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate (CID 15069639) is tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate is CC(C)(C)OC(=O)c1cn(-c2cccnc2)cn1.
What is the InChIKey of tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate?
The InChIKey is OPVWZXWXCQYKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-13(2,3)18-12(17)11-8-16(9-15-11)10-5-4-6-14-7-10/h4-9H,1-3H3.
What are the key properties of tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate?
tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-pyridin-3-ylimidazole-4-carboxylate is sourced from PubChem (CID 15069639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).