ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate

C13H16N2O4S — CID 116698125

IUPACethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CC3CCC(C2)O3)cs1
InChIInChI=1S/C13H16N2O4S/c1-2-18-13(17)11-14-10(7-20-11)12(16)15-5-8-3-4-9(6-15)19-8/h7-9H,2-6H2,1H3
InChIKeyDLBCGIPDGXNAOQ-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.32
Rot. Bonds3

About ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate

ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate (PubChem CID 116698125) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate
PubChem CID116698125
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nameethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CC3CCC(C2)O3)cs1
InChIInChI=1S/C13H16N2O4S/c1-2-18-13(17)11-14-10(7-20-11)12(16)15-5-8-3-4-9(6-15)19-8/h7-9H,2-6H2,1H3
InChIKeyDLBCGIPDGXNAOQ-UHFFFAOYSA-N
XLogP1.32
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116697657
ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116698217
ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate
CID 80569525
ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697785
ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 114412289
ethyl 4-(3,3-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698059
ethyl 4-(3-methoxy-3-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 107394173
ethyl 4-[3-(hydroxymethyl)morpholine-4-carbonyl]-1,3-thiazole-2-carboxylate
CID 116698306
ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698086
ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697871
ethyl 4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116697644
ethyl 4-[(2-methyloxolan-3-yl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698196

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate (CID 116698125) is ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N2CC3CCC(C2)O3)cs1.
What is the InChIKey of ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate?
The InChIKey is DLBCGIPDGXNAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-2-18-13(17)11-14-10(7-20-11)12(16)15-5-8-3-4-9(6-15)19-8/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116698125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).