3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid

C15H21Br2N3O2 — CID 174215664

IUPAC3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCn1c(C2CC3(C2)CN(C(=O)O)C3C(C)(C)C)nc(Br)c1Br
InChIInChI=1S/C15H21Br2N3O2/c1-14(2,3)12-15(7-20(12)13(21)22)5-8(6-15)11-18-9(16)10(17)19(11)4/h8,12H,5-7H2,1-4H3,(H,21,22)
InChIKeyJPEHPEICJUJJMA-UHFFFAOYSA-N
MW435.16 g/mol
LogP4.22
Rot. Bonds1

About 3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid

3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 174215664) has the molecular formula C15H21Br2N3O2 and a molecular weight of 435.16 g/mol. Its IUPAC name is 3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID174215664
Molecular FormulaC15H21Br2N3O2
Molecular Weight435.16 g/mol
Exact Mass433.00
IUPAC Name3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCn1c(C2CC3(C2)CN(C(=O)O)C3C(C)(C)C)nc(Br)c1Br
InChIInChI=1S/C15H21Br2N3O2/c1-14(2,3)12-15(7-20(12)13(21)22)5-8(6-15)11-18-9(16)10(17)19(11)4/h8,12H,5-7H2,1-4H3,(H,21,22)
InChIKeyJPEHPEICJUJJMA-UHFFFAOYSA-N
XLogP4.22
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.16
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 174215664) is 3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid is Cn1c(C2CC3(C2)CN(C(=O)O)C3C(C)(C)C)nc(Br)c1Br.
What is the InChIKey of 3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is JPEHPEICJUJJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2N3O2/c1-14(2,3)12-15(7-20(12)13(21)22)5-8(6-15)11-18-9(16)10(17)19(11)4/h8,12H,5-7H2,1-4H3,(H,21,22).
What are the key properties of 3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 435.16 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(4,5-dibromo-1-methylimidazol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 174215664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).