methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate

C12H15BrN2O2S — CID 118681212

IUPACmethyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)C1[C@@H]2CC[C@H]1CN(c1nc(Br)cs1)C2
InChIInChI=1S/C12H15BrN2O2S/c1-17-11(16)10-7-2-3-8(10)5-15(4-7)12-14-9(13)6-18-12/h6-8,10H,2-5H2,1H3/t7-,8+,10?
InChIKeyRVORUMJDEQLUNO-JWHQNHQBSA-N
MW331.24 g/mol
LogP2.54
Rot. Bonds2

About methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate

methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 118681212) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID118681212
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Namemethyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)C1[C@@H]2CC[C@H]1CN(c1nc(Br)cs1)C2
InChIInChI=1S/C12H15BrN2O2S/c1-17-11(16)10-7-2-3-8(10)5-15(4-7)12-14-9(13)6-18-12/h6-8,10H,2-5H2,1H3/t7-,8+,10?
InChIKeyRVORUMJDEQLUNO-JWHQNHQBSA-N
XLogP2.54
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate (CID 118681212) is methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)C1[C@@H]2CC[C@H]1CN(c1nc(Br)cs1)C2.
What is the InChIKey of methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RVORUMJDEQLUNO-JWHQNHQBSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-17-11(16)10-7-2-3-8(10)5-15(4-7)12-14-9(13)6-18-12/h6-8,10H,2-5H2,1H3/t7-,8+,10?.
What are the key properties of methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 331.24 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 118681212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).