tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate

C15H23N3O3S — CID 170648004

IUPACtert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(c3cnc(N)s3)CC(C1)O2
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(19)18-7-10-4-9(5-11(8-18)20-10)12-6-17-13(16)22-12/h6,9-11H,4-5,7-8H2,1-3H3,(H2,16,17)
InChIKeyVSIRRNSNLGNAOS-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.61
Rot. Bonds1

About tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 170648004) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID170648004
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Nametert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(c3cnc(N)s3)CC(C1)O2
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(19)18-7-10-4-9(5-11(8-18)20-10)12-6-17-13(16)22-12/h6,9-11H,4-5,7-8H2,1-3H3,(H2,16,17)
InChIKeyVSIRRNSNLGNAOS-UHFFFAOYSA-N
XLogP2.61
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 176894288
tert-butyl 4-(2-amino-1,3-thiazol-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 170553810
tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 58477127
tert-butyl 3-(5-amino-1,2,4-thiadiazol-3-yl)azetidine-1-carboxylate
CID 155943867
tert-butyl 3-(3-chlorothieno[3,2-c]pyridazin-6-yl)azetidine-1-carboxylate
CID 166128188
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 97110869
tert-butyl (2R,6R)-2-carbamoyl-6-methylmorpholine-4-carboxylate
CID 177184014
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 170648004) is tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(c3cnc(N)s3)CC(C1)O2.
What is the InChIKey of tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is VSIRRNSNLGNAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)21-14(19)18-7-10-4-9(5-11(8-18)20-10)12-6-17-13(16)22-12/h6,9-11H,4-5,7-8H2,1-3H3,(H2,16,17).
What are the key properties of tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-amino-1,3-thiazol-5-yl)-9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 170648004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).