Benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid

C₁₁₅H₁₃₆Cl₂F₂N₁₀O₁₉S — CID 159878283

About Benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid

Benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 159878283) has the molecular formula C₁₁₅H₁₃₆Cl₂F₂N₁₀O₁₉S and a molecular weight of 2103.37 g/mol. Its IUPAC name is benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: Benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 159878283
• Molecular Formula: C₁₁₅H₁₃₆Cl₂F₂N₁₀O₁₉S
• Molecular Weight: 2103.37 g/mol
• Exact Mass: 2100.90
• IUPAC Name: benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)OCc2ccccc2)CCCCC1=O.CCOC(=O)C1CCCCC1=O.C[C@]1(C(=O)O)CCCC[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.C[C@]1(C(=O)O)CCCC[C@@H]1N.C[C@]1(C(=O)OCc2ccccc2)CCCC[C@@H]1NCc1ccccc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCCC[C@]4(C)C(=O)O)n3)c3cc(Cl)cnc32)cc1.O=C1CCCCC1C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H26ClFN4O4S.C22H27NO2.C20H20ClFN4O2.C15H18O3.C14H16O3.C9H14O3.C8H15NO2/c1-16-6-8-19(9-7-16)38(36,37)33-15-21(20-12-18(28)13-31-25(20)33)24-30-14-22(29)23(32-24)11-17-5-3-4-10-27(17,2)26(34)35;1-22(21(24)25-17-19-12-6-3-7-13-19)15-9-8-14-20(22)23-16-18-10-4-2-5-11-18;1-20(19(27)28)5-3-2-4-11(20)6-16-15(22)10-25-18(26-16)14-9-24-17-13(14)7-12(21)8-23-17;1-15(10-6-5-9-13(15)16)14(17)18-11-12-7-3-2-4-8-12;15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11;1-2-12-9(11)7-5-3-4-6-8(7)10;1-8(7(10)11)5-3-2-4-6(8)9/h6-9,12-15,17H,3-5,10-11H2,1-2H3,(H,34,35);2-7,10-13,20,23H,8-9,14-17H2,1H3;7-11H,2-6H2,1H3,(H,23,24)(H,27,28);2-4,7-8H,5-6,9-11H2,1H3;1-3,6-7,12H,4-5,8-10H2;7H,2-6H2,1H3;6H,2-5,9H2,1H3,(H,10,11)/t17-,27+;20-,22-;11-,20+;;;;6-,8-/m101...0/s1
• InChIKey: NTESDFJHTXZORK-KSYPCDCYSA-N
• XLogP: 22.42
• TPSA: 438.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2103.37
LogP ≤ 5	22.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of Benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid (CID 159878283) is benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for Benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for Benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)OCc2ccccc2)CCCCC1=O.CCOC(=O)C1CCCCC1=O.C[C@]1(C(=O)O)CCCC[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.C[C@]1(C(=O)O)CCCC[C@@H]1N.C[C@]1(C(=O)OCc2ccccc2)CCCC[C@@H]1NCc1ccccc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCCC[C@]4(C)C(=O)O)n3)c3cc(Cl)cnc32)cc1.O=C1CCCCC1C(=O)OCc1ccccc1.

What is the InChIKey of Benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is NTESDFJHTXZORK-KSYPCDCYSA-N. The full InChI is InChI=1S/C27H26ClFN4O4S.C22H27NO2.C20H20ClFN4O2.C15H18O3.C14H16O3.C9H14O3.C8H15NO2/c1-16-6-8-19(9-7-16)38(36,37)33-15-21(20-12-18(28)13-31-25(20)33)24-30-14-22(29)23(32-24)11-17-5-3-4-10-27(17,2)26(34)35;1-22(21(24)25-17-19-12-6-3-7-13-19)15-9-8-14-20(22)23-16-18-10-4-2-5-11-18;1-20(19(27)28)5-3-2-4-11(20)6-16-15(22)10-25-18(26-16)14-9-24-17-13(14)7-12(21)8-23-17;1-15(10-6-5-9-13(15)16)14(17)18-11-12-7-3-2-4-8-12;15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11;1-2-12-9(11)7-5-3-4-6-8(7)10;1-8(7(10)11)5-3-2-4-6(8)9/h6-9,12-15,17H,3-5,10-11H2,1-2H3,(H,34,35);2-7,10-13,20,23H,8-9,14-17H2,1H3;7-11H,2-6H2,1H3,(H,23,24)(H,27,28);2-4,7-8H,5-6,9-11H2,1H3;1-3,6-7,12H,4-5,8-10H2;7H,2-6H2,1H3;6H,2-5,9H2,1H3,(H,10,11)/t17-,27+;20-,22-;11-,20+;;;;6-,8-/m101...0/s1.

What are the key properties of Benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?

Benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 2103.37 g/mol, XLogP of 22.42, 25 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 159878283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159878283 — identifiers, structure, computed properties (public domain)

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