tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid)

C82H106F2N10O19 — CID 157240284

IUPACtert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid)
SMILESCC(C)(C)OC(=O)N1CCC(=CC(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(=CC(=O)O)CC1.CCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1ccc(N)c(CC[C@@H]2CCO2)c1F.N#Cc1ccc(COc2cccc(N3CCC(=Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)CC3)n2)nc1
InChIInChI=1S/C30H27FN6O4.C14H18FNO3.C14H23NO4.2C12H19NO4/c31-28-23(30(38)39)6-7-24-29(28)37(17-22-10-13-40-22)26(34-24)14-19-8-11-36(12-9-19)25-2-1-3-27(35-25)41-18-21-5-4-20(15-32)16-33-21;1-2-18-14(17)11-5-6-12(16)10(13(11)15)4-3-9-7-8-19-9;1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4;2*1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15/h1-7,14,16,22H,8-13,17-18H2,(H,38,39);5-6,9H,2-4,7-8,16H2,1H3;10H,5-9H2,1-4H3;2*8H,4-7H2,1-3H3,(H,14,15)/t22-;9-;;;/m01.../s1
InChIKeyAVCZODAOILBSPZ-NSFIJCIESA-N
MW1573.80 g/mol
LogP13.46
Rot. Bonds17

About tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid)

tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid) (PubChem CID 157240284) has the molecular formula C82H106F2N10O19 and a molecular weight of 1573.80 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid).

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid)
PubChem CID157240284
Molecular FormulaC82H106F2N10O19
Molecular Weight1573.80 g/mol
Exact Mass1572.76
IUPAC Nametert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid)
SMILESCC(C)(C)OC(=O)N1CCC(=CC(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(=CC(=O)O)CC1.CCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1ccc(N)c(CC[C@@H]2CCO2)c1F.N#Cc1ccc(COc2cccc(N3CCC(=Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)CC3)n2)nc1
InChIInChI=1S/C30H27FN6O4.C14H18FNO3.C14H23NO4.2C12H19NO4/c31-28-23(30(38)39)6-7-24-29(28)37(17-22-10-13-40-22)26(34-24)14-19-8-11-36(12-9-19)25-2-1-3-27(35-25)41-18-21-5-4-20(15-32)16-33-21;1-2-18-14(17)11-5-6-12(16)10(13(11)15)4-3-9-7-8-19-9;1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4;2*1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15/h1-7,14,16,22H,8-13,17-18H2,(H,38,39);5-6,9H,2-4,7-8,16H2,1H3;10H,5-9H2,1-4H3;2*8H,4-7H2,1-3H3,(H,14,15)/t22-;9-;;;/m01.../s1
InChIKeyAVCZODAOILBSPZ-NSFIJCIESA-N
XLogP13.46
TPSA377.46 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.80
LogP ≤ 513.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid)?
The IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid) (CID 157240284) is tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid).
What is the SMILES notation for tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid)?
The canonical SMILES for tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid) is CC(C)(C)OC(=O)N1CCC(=CC(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(=CC(=O)O)CC1.CCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1ccc(N)c(CC[C@@H]2CCO2)c1F.N#Cc1ccc(COc2cccc(N3CCC(=Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)CC3)n2)nc1.
What is the InChIKey of tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid)?
The InChIKey is AVCZODAOILBSPZ-NSFIJCIESA-N. The full InChI is InChI=1S/C30H27FN6O4.C14H18FNO3.C14H23NO4.2C12H19NO4/c31-28-23(30(38)39)6-7-24-29(28)37(17-22-10-13-40-22)26(34-24)14-19-8-11-36(12-9-19)25-2-1-3-27(35-25)41-18-21-5-4-20(15-32)16-33-21;1-2-18-14(17)11-5-6-12(16)10(13(11)15)4-3-9-7-8-19-9;1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4;2*1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15/h1-7,14,16,22H,8-13,17-18H2,(H,38,39);5-6,9H,2-4,7-8,16H2,1H3;10H,5-9H2,1-4H3;2*8H,4-7H2,1-3H3,(H,14,15)/t22-;9-;;;/m01.../s1.
What are the key properties of tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid)?
tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid) has a molecular weight of 1573.80 g/mol, XLogP of 13.46, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 4-amino-2-fluoro-3-[2-[(2R)-oxetan-2-yl]ethyl]benzoate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid) is sourced from PubChem (CID 157240284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).