tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate

C20H27NO2S — CID 71813213

IUPACtert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate
SMILESC[C@H](c1cc2ccccc2s1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27NO2S/c1-14(18-13-16-7-5-6-8-17(16)24-18)15-9-11-21(12-10-15)19(22)23-20(2,3)4/h5-8,13-15H,9-12H2,1-4H3/t14-/m0/s1
InChIKeyHMALBEMPSVAUQZ-AWEZNQCLSA-N
MW345.51 g/mol
LogP5.65
Rot. Bonds2

About tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate (PubChem CID 71813213) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate
PubChem CID71813213
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC Nametert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate
SMILESC[C@H](c1cc2ccccc2s1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27NO2S/c1-14(18-13-16-7-5-6-8-17(16)24-18)15-9-11-21(12-10-15)19(22)23-20(2,3)4/h5-8,13-15H,9-12H2,1-4H3/t14-/m0/s1
InChIKeyHMALBEMPSVAUQZ-AWEZNQCLSA-N
XLogP5.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-Benzothiophen-3-yl)-1-propylpiperidine
CID 71454274
4-(1-Benzothiophen-2-yl)-1-propylpiperidine
CID 71463197
US11142526, Example 50
CID 137533121
Ethyl 21-thia-11-azatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaene-11-carboxylate
CID 127035830
3,4-dihydro-1H-benzothiopheno[2,3-c]pyridine-2-carboxylic acid
CID 427082
1,1-Dimethylethyl spiro[benzo[b]thiophene-3(2H),4'-piperidine]-1'-carboxylate
CID 19366916
4-Butyl-1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)propyl]piperidine
CID 10291374
1-[4-(6-Fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethanone
CID 10356153
Ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 10453011
Tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate
CID 57639217
4-(6-Trifluoromethyl-benzo[b]thiophen-3-yl)-piperidine-1-carboxylic acid methyl ester
CID 58817563
Tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate
CID 58817767

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate (CID 71813213) is tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate is C[C@H](c1cc2ccccc2s1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is HMALBEMPSVAUQZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-14(18-13-16-7-5-6-8-17(16)24-18)15-9-11-21(12-10-15)19(22)23-20(2,3)4/h5-8,13-15H,9-12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 345.51 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-(1-benzothiophen-2-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71813213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).