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

C17H25NO3S — CID 90679969

IUPACmethyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOCCN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OC)C2
InChIInChI=1S/C17H25NO3S/c1-3-21-9-8-18-12-6-7-14(18)16(15-5-4-10-22-15)13(11-12)17(19)20-2/h4-5,10,12-14,16H,3,6-9,11H2,1-2H3/t12-,13+,14-,16+/m1/s1
InChIKeyFNUWYOWSMWIROW-CTASWTNQSA-N
MW323.46 g/mol
LogP2.89
Rot. Bonds6

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

methyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90679969) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90679969
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Namemethyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOCCN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OC)C2
InChIInChI=1S/C17H25NO3S/c1-3-21-9-8-18-12-6-7-14(18)16(15-5-4-10-22-15)13(11-12)17(19)20-2/h4-5,10,12-14,16H,3,6-9,11H2,1-2H3/t12-,13+,14-,16+/m1/s1
InChIKeyFNUWYOWSMWIROW-CTASWTNQSA-N
XLogP2.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90679969) is methyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is CCOCCN1[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-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is FNUWYOWSMWIROW-CTASWTNQSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-3-21-9-8-18-12-6-7-14(18)16(15-5-4-10-22-15)13(11-12)17(19)20-2/h4-5,10,12-14,16H,3,6-9,11H2,1-2H3/t12-,13+,14-,16+/m1/s1.
What are the key properties of methyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 323.46 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R)-8-(2-ethoxyethyl)-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90679969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).