ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate

C17H27NO2S — CID 57046216

IUPACethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate
SMILESCCCCCN1CCC(c2cccs2)C(C(=O)OCC)C1
InChIInChI=1S/C17H27NO2S/c1-3-5-6-10-18-11-9-14(16-8-7-12-21-16)15(13-18)17(19)20-4-2/h7-8,12,14-15H,3-6,9-11,13H2,1-2H3
InChIKeyOWUPDBJYFRWZCP-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.91
Rot. Bonds7

About ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate

ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate (PubChem CID 57046216) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate
PubChem CID57046216
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nameethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate
SMILESCCCCCN1CCC(c2cccs2)C(C(=O)OCC)C1
InChIInChI=1S/C17H27NO2S/c1-3-5-6-10-18-11-9-14(16-8-7-12-21-16)15(13-18)17(19)20-4-2/h7-8,12,14-15H,3-6,9-11,13H2,1-2H3
InChIKeyOWUPDBJYFRWZCP-UHFFFAOYSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.91
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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Related Compounds

(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methanol
CID 19900552
3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile
CID 19900576
ethyl 4-[(1S,2R)-2-thiophen-2-ylcyclopropanecarbonyl]piperazine-1-carboxylate
CID 51896985
methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679961
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
ethyl 5-[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]pentanoate
CID 97215479
ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
CID 117069127
4-ethoxy-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
CID 71787078
methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate
CID 11100300

Frequently Asked Questions

What is the IUPAC name of ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate (CID 57046216) is ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate is CCCCCN1CCC(c2cccs2)C(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate?
The InChIKey is OWUPDBJYFRWZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-5-6-10-18-11-9-14(16-8-7-12-21-16)15(13-18)17(19)20-4-2/h7-8,12,14-15H,3-6,9-11,13H2,1-2H3.
What are the key properties of ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate?
ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate has a molecular weight of 309.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 57046216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).