methyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

C13H19N3O2S — CID 155549684

IUPACmethyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C13H19N3O2S/c1-18-13(17)16-5-10-2-3-12(16)7-15(4-10)6-11-8-19-9-14-11/h8-10,12H,2-7H2,1H3/t10-,12+/m1/s1
InChIKeyOJVUPEMVLIRZKF-PWSUYJOCSA-N
MW281.38 g/mol
LogP1.81
Rot. Bonds2

About methyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

methyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 155549684) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
PubChem CID155549684
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C13H19N3O2S/c1-18-13(17)16-5-10-2-3-12(16)7-15(4-10)6-11-8-19-9-14-11/h8-10,12H,2-7H2,1H3/t10-,12+/m1/s1
InChIKeyOJVUPEMVLIRZKF-PWSUYJOCSA-N
XLogP1.81
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (CID 155549684) is methyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate is COC(=O)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2.
What is the InChIKey of methyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is OJVUPEMVLIRZKF-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-18-13(17)16-5-10-2-3-12(16)7-15(4-10)6-11-8-19-9-14-11/h8-10,12H,2-7H2,1H3/t10-,12+/m1/s1.
What are the key properties of methyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
methyl (1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 1.81, 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-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 155549684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).