methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate

C16H19NO2S — CID 177411618

IUPACmethyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@@H]3CC[C@H]1N3C/C2=C/c1cccs1
InChIInChI=1S/C16H19NO2S/c1-19-16(18)15-13-8-11-4-5-14(15)17(11)9-10(13)7-12-3-2-6-20-12/h2-3,6-7,11,13-15H,4-5,8-9H2,1H3/b10-7-/t11-,13+,14+,15-/m0/s1
InChIKeyZLWKHMNSEAGVBX-PDQUALHMSA-N
MW289.40 g/mol
LogP2.79
Rot. Bonds2

About methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate

methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate (PubChem CID 177411618) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
PubChem CID177411618
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@@H]3CC[C@H]1N3C/C2=C/c1cccs1
InChIInChI=1S/C16H19NO2S/c1-19-16(18)15-13-8-11-4-5-14(15)17(11)9-10(13)7-12-3-2-6-20-12/h2-3,6-7,11,13-15H,4-5,8-9H2,1H3/b10-7-/t11-,13+,14+,15-/m0/s1
InChIKeyZLWKHMNSEAGVBX-PDQUALHMSA-N
XLogP2.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate with MolForge

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Related Compounds

8-Methyl-3-(4-thiophen-3-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 11371257
3-[4-(5-Bromo-thiophen-2-yl)-phenyl]-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389368
8-Methyl-3-(4-thiophen-2-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389452
Methyl 8-methyl-3-(4-(thiophen-3-yl)phenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46226540
3-(4-Thiophen-3-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389362
3-[4-(5-Chloro-thiophen-2-yl)-phenyl]-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389385
3-(4-Thiophen-2-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389451
3beta-(4-Methylthiophenyl)tropane-2beta-carboxylic acid methylester
CID 45481787
3-[4-(4-Bromo-thiophen-3-yl)-phenyl]-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389507
methyl (9Z)-9-[(5-methylthiophen-2-yl)methylidene]-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 9972253
methyl (5Z)-5-[(5-phenylthiophen-2-yl)methylidene]-3-azatricyclo[4.4.2.03,8]dodecane-7-carboxylate
CID 44302970
methyl (5Z)-5-[(4-thiophen-3-ylphenyl)methylidene]-3-azatricyclo[4.4.2.03,8]dodecane-7-carboxylate
CID 44303025

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate (CID 177411618) is methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate is COC(=O)[C@H]1[C@@H]2C[C@@H]3CC[C@H]1N3C/C2=C/c1cccs1.
What is the InChIKey of methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate?
The InChIKey is ZLWKHMNSEAGVBX-PDQUALHMSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-19-16(18)15-13-8-11-4-5-14(15)17(11)9-10(13)7-12-3-2-6-20-12/h2-3,6-7,11,13-15H,4-5,8-9H2,1H3/b10-7-/t11-,13+,14+,15-/m0/s1.
What are the key properties of methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate?
methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,6S,9E)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate is sourced from PubChem (CID 177411618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).