ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate

C17H23NO2S — CID 79214896

IUPACethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC2CSc3ccccc32)C1
InChIInChI=1S/C17H23NO2S/c1-2-20-17(19)13-6-5-9-18(10-13)11-14-12-21-16-8-4-3-7-15(14)16/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3
InChIKeyDETUQNJPVWHVCR-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.15
Rot. Bonds4

About ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate

ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate (PubChem CID 79214896) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate
PubChem CID79214896
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Nameethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC2CSc3ccccc32)C1
InChIInChI=1S/C17H23NO2S/c1-2-20-17(19)13-6-5-9-18(10-13)11-14-12-21-16-8-4-3-7-15(14)16/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3
InChIKeyDETUQNJPVWHVCR-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-3-amine
CID 79220739
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
ethyl 1-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]piperidine-3-carboxylate;hydrochloride
CID 159114747
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
ethyl (3R)-1-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]piperidine-3-carboxylate
CID 98765968
ethyl 1-[2-[(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate
CID 50851762
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate
CID 67767181
ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate
CID 70195871
ethyl (3R)-1-(oxan-4-ylmethyl)piperidine-3-carboxylate
CID 81338184

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate (CID 79214896) is ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC2CSc3ccccc32)C1.
What is the InChIKey of ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate?
The InChIKey is DETUQNJPVWHVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-2-20-17(19)13-6-5-9-18(10-13)11-14-12-21-16-8-4-3-7-15(14)16/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3.
What are the key properties of ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate?
ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate has a molecular weight of 305.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 79214896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).