tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate

C17H25NO2S — CID 54504948

IUPACtert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CC=Cc1cccs1
InChIInChI=1S/C17H25NO2S/c1-17(2,3)20-16(19)18-12-5-4-8-14(18)9-6-10-15-11-7-13-21-15/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3
InChIKeyYFADVGOAMXQNLU-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate

tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate (PubChem CID 54504948) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate
PubChem CID54504948
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CC=Cc1cccs1
InChIInChI=1S/C17H25NO2S/c1-17(2,3)20-16(19)18-12-5-4-8-14(18)9-6-10-15-11-7-13-21-15/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3
InChIKeyYFADVGOAMXQNLU-UHFFFAOYSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632758
Tert-butyl 4-(phenylthio)piperidine-1-carboxylate
CID 10589836
tert-butyl N-[(3R)-3-amino-3-(thiophen-2-yl)propyl]-N-methylcarbamate
CID 155970858
ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 100042081
tert-butyl 6-thiophen-2-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10706828
tert-butyl N-methyl-N-(thiophen-2-ylmethyl)carbamate
CID 63790264
tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
CID 143375672
Tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
CID 166519232
tert-butyl (2R,6S)-2-(benzenesulfonylmethyl)-6-methylpiperidine-1-carboxylate
CID 10594241
tert-butyl (2S)-2-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 10851287
Tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11818317
tert-butyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 101957249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate (CID 54504948) is tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CC=Cc1cccs1.
What is the InChIKey of tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate?
The InChIKey is YFADVGOAMXQNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-17(2,3)20-16(19)18-12-5-4-8-14(18)9-6-10-15-11-7-13-21-15/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3.
What are the key properties of tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate?
tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate has a molecular weight of 307.46 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate is sourced from PubChem (CID 54504948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).