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

C19H29NO2S — CID 90680145

IUPACethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCCN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OCC)C2
InChIInChI=1S/C19H29NO2S/c1-3-5-6-11-20-14-9-10-16(20)18(17-8-7-12-23-17)15(13-14)19(21)22-4-2/h7-8,12,14-16,18H,3-6,9-11,13H2,1-2H3/t14-,15+,16-,18+/m1/s1
InChIKeyAWUJPTFXAHTXHU-HPFXQQBRSA-N
MW335.51 g/mol
LogP4.44
Rot. Bonds7

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

ethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90680145) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is ethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90680145
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Nameethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCCN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OCC)C2
InChIInChI=1S/C19H29NO2S/c1-3-5-6-11-20-14-9-10-16(20)18(17-8-7-12-23-17)15(13-14)19(21)22-4-2/h7-8,12,14-16,18H,3-6,9-11,13H2,1-2H3/t14-,15+,16-,18+/m1/s1
InChIKeyAWUJPTFXAHTXHU-HPFXQQBRSA-N
XLogP4.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of ethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90680145) is ethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for ethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is CCCCCN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OCC)C2.
What is the InChIKey of ethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is AWUJPTFXAHTXHU-HPFXQQBRSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-3-5-6-11-20-14-9-10-16(20)18(17-8-7-12-23-17)15(13-14)19(21)22-4-2/h7-8,12,14-16,18H,3-6,9-11,13H2,1-2H3/t14-,15+,16-,18+/m1/s1.
What are the key properties of ethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate?
ethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 335.51 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3S,5R)-8-pentyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90680145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).