tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate

C19H27BrN2O2 — CID 123394453

IUPACtert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCC2CCC3C(c4ncc(Br)[nH]4)CC213
InChIInChI=1S/C19H27BrN2O2/c1-18(2,3)24-17(23)14-6-4-5-11-7-8-13-12(9-19(11,13)14)16-21-10-15(20)22-16/h10-14H,4-9H2,1-3H3,(H,21,22)
InChIKeyGFTRBXJNHDZYKU-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.81
Rot. Bonds2

About tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate

tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate (PubChem CID 123394453) has the molecular formula C19H27BrN2O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate
PubChem CID123394453
Molecular FormulaC19H27BrN2O2
Molecular Weight395.34 g/mol
Exact Mass394.13
IUPAC Nametert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCC2CCC3C(c4ncc(Br)[nH]4)CC213
InChIInChI=1S/C19H27BrN2O2/c1-18(2,3)24-17(23)14-6-4-5-11-7-8-13-12(9-19(11,13)14)16-21-10-15(20)22-16/h10-14H,4-9H2,1-3H3,(H,21,22)
InChIKeyGFTRBXJNHDZYKU-UHFFFAOYSA-N
XLogP4.81
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate?
The IUPAC name of tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate (CID 123394453) is tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate?
The canonical SMILES for tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate is CC(C)(C)OC(=O)C1CCCC2CCC3C(c4ncc(Br)[nH]4)CC213.
What is the InChIKey of tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate?
The InChIKey is GFTRBXJNHDZYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2/c1-18(2,3)24-17(23)14-6-4-5-11-7-8-13-12(9-19(11,13)14)16-21-10-15(20)22-16/h10-14H,4-9H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate?
tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate has a molecular weight of 395.34 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-1,2,2a,3,4,4a,5,6,7,8-decahydrocyclobuta[i]indene-8-carboxylate is sourced from PubChem (CID 123394453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).