5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid

C18H27NO4S — CID 176655168

IUPAC5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C2=C(C(=O)O)SCCC2)CC1
InChIInChI=1S/C18H27NO4S/c1-18(2,3)23-17(22)19-10-8-13(9-11-19)6-7-14-5-4-12-24-15(14)16(20)21/h6-7,13H,4-5,8-12H2,1-3H3,(H,20,21)/b7-6+
InChIKeyUUIZIMYYQDPACI-VOTSOKGWSA-N
MW353.48 g/mol
LogP4.06
Rot. Bonds3

About 5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid

5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid (PubChem CID 176655168) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid
PubChem CID176655168
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C2=C(C(=O)O)SCCC2)CC1
InChIInChI=1S/C18H27NO4S/c1-18(2,3)23-17(22)19-10-8-13(9-11-19)6-7-14-5-4-12-24-15(14)16(20)21/h6-7,13H,4-5,8-12H2,1-3H3,(H,20,21)/b7-6+
InChIKeyUUIZIMYYQDPACI-VOTSOKGWSA-N
XLogP4.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068
tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221
tert-butyl 4-[(1Z)-buta-1,3-dienyl]piperidine-1-carboxylate
CID 134982303
tert-butyl 4-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 122714834
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
CID 67082506
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl 4-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 11474132
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate
CID 59686322
bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate
CID 174479814
tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66852973

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid?
The IUPAC name of 5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid (CID 176655168) is 5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid?
The canonical SMILES for 5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid is CC(C)(C)OC(=O)N1CCC(/C=C/C2=C(C(=O)O)SCCC2)CC1.
What is the InChIKey of 5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid?
The InChIKey is UUIZIMYYQDPACI-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-18(2,3)23-17(22)19-10-8-13(9-11-19)6-7-14-5-4-12-24-15(14)16(20)21/h6-7,13H,4-5,8-12H2,1-3H3,(H,20,21)/b7-6+.
What are the key properties of 5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid?
5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid has a molecular weight of 353.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethenyl]-3,4-dihydro-2H-thiopyran-6-carboxylic acid is sourced from PubChem (CID 176655168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).