methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate

C20H31NO2S — CID 90679961

IUPACmethyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCCCCN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OC)C2
InChIInChI=1S/C20H31NO2S/c1-3-4-5-6-7-12-21-15-10-11-17(21)19(18-9-8-13-24-18)16(14-15)20(22)23-2/h8-9,13,15-17,19H,3-7,10-12,14H2,1-2H3/t15-,16+,17-,19+/m1/s1
InChIKeyFGDADZWGBYCKGD-NTDBWNAOSA-N
MW349.54 g/mol
LogP4.83
Rot. Bonds8

About methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate

methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90679961) has the molecular formula C20H31NO2S and a molecular weight of 349.54 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90679961
Molecular FormulaC20H31NO2S
Molecular Weight349.54 g/mol
Exact Mass349.21
IUPAC Namemethyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCCCCN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OC)C2
InChIInChI=1S/C20H31NO2S/c1-3-4-5-6-7-12-21-15-10-11-17(21)19(18-9-8-13-24-18)16(14-15)20(22)23-2/h8-9,13,15-17,19H,3-7,10-12,14H2,1-2H3/t15-,16+,17-,19+/m1/s1
InChIKeyFGDADZWGBYCKGD-NTDBWNAOSA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-Methyl-3-(4-thiophen-3-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 11371257
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
methyl (9Z)-9-[(5-methylthiophen-2-yl)methylidene]-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 9972253
methyl (1S,2R,6R,9Z)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44305453
8-Methyl-3-(3-thiophen-3-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44307441
methyl (9Z)-9-[(5-iodothiophen-2-yl)methylidene]-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44345193
methyl (9Z)-9-[(5-butylthiophen-2-yl)methylidene]-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44345356
methyl (9Z)-9-[(5-propylthiophen-2-yl)methylidene]-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44345365
methyl (9Z)-9-[(5-ethylthiophen-2-yl)methylidene]-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44345366
methyl (9Z)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44345408
propan-2-yl (9Z)-9-(thiophen-2-ylmethylidene)-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44386729

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90679961) is methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is CCCCCCCN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OC)C2.
What is the InChIKey of methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is FGDADZWGBYCKGD-NTDBWNAOSA-N. The full InChI is InChI=1S/C20H31NO2S/c1-3-4-5-6-7-12-21-15-10-11-17(21)19(18-9-8-13-24-18)16(14-15)20(22)23-2/h8-9,13,15-17,19H,3-7,10-12,14H2,1-2H3/t15-,16+,17-,19+/m1/s1.
What are the key properties of methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 349.54 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90679961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).