tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde

C78H89F6N7O13S — CID 161143065

IUPACtert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde
SMILESC(#Cc1ccccc1)C1=CCNCC1.CC(C)(C)OC(=O)N1CC=C(C#Cc2ccccc2)CC1.CC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.O=C1CCc2cc(/C=C/C(=O)N3CC=C(C#Cc4ccccc4)CC3)cnc2N1.O=CC(F)(F)F
InChIInChI=1S/C24H21N3O2.C18H21NO2.C13H13N.C11H16F3NO5S.C10H17NO3.C2HF3O/c28-22-10-9-21-16-20(17-25-24(21)26-22)8-11-23(29)27-14-12-19(13-15-27)7-6-18-4-2-1-3-5-18;1-18(2,3)21-17(20)19-13-11-16(12-14-19)10-9-15-7-5-4-6-8-15;1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13;1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;3-2(4,5)1-6/h1-5,8,11-12,16-17H,9-10,13-15H2,(H,25,26,28);4-8,11H,12-14H2,1-3H3;1-5,8,14H,9-11H2;4H,5-7H2,1-3H3;4-7H2,1-3H3;1H/b11-8+;;;;;
InChIKeyDSZPYCRODCMIGS-WEBCDHPFSA-N
MW1478.66 g/mol
LogP13.46
Rot. Bonds4

About tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde

tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde (PubChem CID 161143065) has the molecular formula C78H89F6N7O13S and a molecular weight of 1478.66 g/mol. Its IUPAC name is tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde
PubChem CID161143065
Molecular FormulaC78H89F6N7O13S
Molecular Weight1478.66 g/mol
Exact Mass1477.61
IUPAC Nametert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde
SMILESC(#Cc1ccccc1)C1=CCNCC1.CC(C)(C)OC(=O)N1CC=C(C#Cc2ccccc2)CC1.CC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.O=C1CCc2cc(/C=C/C(=O)N3CC=C(C#Cc4ccccc4)CC3)cnc2N1.O=CC(F)(F)F
InChIInChI=1S/C24H21N3O2.C18H21NO2.C13H13N.C11H16F3NO5S.C10H17NO3.C2HF3O/c28-22-10-9-21-16-20(17-25-24(21)26-22)8-11-23(29)27-14-12-19(13-15-27)7-6-18-4-2-1-3-5-18;1-18(2,3)21-17(20)19-13-11-16(12-14-19)10-9-15-7-5-4-6-8-15;1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13;1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;3-2(4,5)1-6/h1-5,8,11-12,16-17H,9-10,13-15H2,(H,25,26,28);4-8,11H,12-14H2,1-3H3;1-5,8,14H,9-11H2;4H,5-7H2,1-3H3;4-7H2,1-3H3;1H/b11-8+;;;;;
InChIKeyDSZPYCRODCMIGS-WEBCDHPFSA-N
XLogP13.46
TPSA240.46 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001478.66
LogP ≤ 513.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate;2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetaldehyde
CID 157134160
CID 161734452
CID 161734452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde (CID 161143065) is tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde is C(#Cc1ccccc1)C1=CCNCC1.CC(C)(C)OC(=O)N1CC=C(C#Cc2ccccc2)CC1.CC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.O=C1CCc2cc(/C=C/C(=O)N3CC=C(C#Cc4ccccc4)CC3)cnc2N1.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde?
The InChIKey is DSZPYCRODCMIGS-WEBCDHPFSA-N. The full InChI is InChI=1S/C24H21N3O2.C18H21NO2.C13H13N.C11H16F3NO5S.C10H17NO3.C2HF3O/c28-22-10-9-21-16-20(17-25-24(21)26-22)8-11-23(29)27-14-12-19(13-15-27)7-6-18-4-2-1-3-5-18;1-18(2,3)21-17(20)19-13-11-16(12-14-19)10-9-15-7-5-4-6-8-15;1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13;1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;3-2(4,5)1-6/h1-5,8,11-12,16-17H,9-10,13-15H2,(H,25,26,28);4-8,11H,12-14H2,1-3H3;1-5,8,14H,9-11H2;4H,5-7H2,1-3H3;4-7H2,1-3H3;1H/b11-8+;;;;;.
What are the key properties of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde?
tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1478.66 g/mol, XLogP of 13.46, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;6-[(E)-3-oxo-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-(2-phenylethynyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161143065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).