methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate

C13H16N2O4S — CID 106697820

IUPACmethyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CC3CCC(C2)O3)sc1C(C)=O
InChIInChI=1S/C13H16N2O4S/c1-7(16)11-10(12(17)18-2)14-13(20-11)15-5-8-3-4-9(6-15)19-8/h8-9H,3-6H2,1-2H3
InChIKeyOPCLNWOAOAVOJS-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.50
Rot. Bonds3

About methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate (PubChem CID 106697820) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate
PubChem CID106697820
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namemethyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CC3CCC(C2)O3)sc1C(C)=O
InChIInChI=1S/C13H16N2O4S/c1-7(16)11-10(12(17)18-2)14-13(20-11)15-5-8-3-4-9(6-15)19-8/h8-9H,3-6H2,1-2H3
InChIKeyOPCLNWOAOAVOJS-UHFFFAOYSA-N
XLogP1.50
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 5-acetyl-2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697758
methyl 5-acetyl-2-(2-methyl-1,4-oxazepan-4-yl)-1,3-thiazole-4-carboxylate
CID 106697593
methyl 5-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 106698135
methyl 5-acetyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 106697647
methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate
CID 107460118
methyl 5-acetyl-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 106697412
ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 107377816
5-acetyl-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697125
methyl 5-acetyl-2-(2,3-dihydroindol-1-yl)-1,3-thiazole-4-carboxylate
CID 106696904
N-[[4-(methoxymethyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 107510553
methyl 5-acetyl-2-(cycloheptylamino)-1,3-thiazole-4-carboxylate
CID 106696946
methyl 5-acetyl-2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 106697270

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate (CID 106697820) is methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CC3CCC(C2)O3)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is OPCLNWOAOAVOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-7(16)11-10(12(17)18-2)14-13(20-11)15-5-8-3-4-9(6-15)19-8/h8-9H,3-6H2,1-2H3.
What are the key properties of methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106697820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).