tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate

C93H119F6N11O15S — CID 158917657

About tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate

tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate (PubChem CID 158917657) has the molecular formula C93H119F6N11O15S and a molecular weight of 1777.09 g/mol. Its IUPAC name is tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate
• PubChem CID: 158917657
• Molecular Formula: C93H119F6N11O15S
• Molecular Weight: 1777.09 g/mol
• Exact Mass: 1775.85
• IUPAC Name: tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate
• SMILES: C.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(C(C)=C2CCCCC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(C(C)=C2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(C(C)=O)c1C.O=S(=O)(OCC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C31H40N4O4.C27H33N3O2.C21H23N3O3.C10H17NO3.C3H2F6O3S.CH4/c1-9-38-29(36)25-19-26-24(23-10-14-32-27(18-23)33(7)8)13-17-35(26)28(21(25)3)20(2)22-11-15-34(16-12-22)30(37)39-31(4,5)6;1-6-32-27(31)23-17-24-22(21-12-14-28-25(16-21)29(4)5)13-15-30(24)26(19(23)3)18(2)20-10-8-7-9-11-20;1-6-27-21(26)17-12-18-16(15-7-9-22-19(11-15)23(4)5)8-10-24(18)20(13(17)2)14(3)25;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;4-2(5,6)1-12-13(10,11)3(7,8)9;/h10,13-14,17-19H,9,11-12,15-16H2,1-8H3;12-17H,6-11H2,1-5H3;7-12H,6H2,1-5H3;4-7H2,1-3H3;1H2;1H4
• InChIKey: JHKXOCMHIMLXDP-UHFFFAOYSA-N
• XLogP: 20.04
• TPSA: 277.11 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.09
LogP ≤ 5	20.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate?

The IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate (CID 158917657) is tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate.

What is the SMILES notation for tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate?

The canonical SMILES for tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate is C.CC(C)(C)OC(=O)N1CCC(=O)CC1.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(C(C)=C2CCCCC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(C(C)=C2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(C(C)=O)c1C.O=S(=O)(OCC(F)(F)F)C(F)(F)F.

What is the InChIKey of tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate?

The InChIKey is JHKXOCMHIMLXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4.C27H33N3O2.C21H23N3O3.C10H17NO3.C3H2F6O3S.CH4/c1-9-38-29(36)25-19-26-24(23-10-14-32-27(18-23)33(7)8)13-17-35(26)28(21(25)3)20(2)22-11-15-34(16-12-22)30(37)39-31(4,5)6;1-6-32-27(31)23-17-24-22(21-12-14-28-25(16-21)29(4)5)13-15-30(24)26(19(23)3)18(2)20-10-8-7-9-11-20;1-6-27-21(26)17-12-18-16(15-7-9-22-19(11-15)23(4)5)8-10-24(18)20(13(17)2)14(3)25;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;4-2(5,6)1-12-13(10,11)3(7,8)9;/h10,13-14,17-19H,9,11-12,15-16H2,1-8H3;12-17H,6-11H2,1-5H3;7-12H,6H2,1-5H3;4-7H2,1-3H3;1H2;1H4.

What are the key properties of tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate?

tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate has a molecular weight of 1777.09 g/mol, XLogP of 20.04, 17 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 158917657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).