benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane

C69H83BrN10O14S2 — CID 157162286

About benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane

benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane (PubChem CID 157162286) has the molecular formula C69H83BrN10O14S2 and a molecular weight of 1420.52 g/mol. Its IUPAC name is benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane.

Molecular Properties

• Compound Name: benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane
• PubChem CID: 157162286
• Molecular Formula: C69H83BrN10O14S2
• Molecular Weight: 1420.52 g/mol
• Exact Mass: 1418.47
• IUPAC Name: benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane
• SMILES: C.CC1CCN(C(=O)OCc2ccccc2)CC1C(=O)CBr.Cc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)C4CN(C(=O)OCc5ccccc5)CCC4C)C(=O)OC(C)(C)C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(NC(=O)OC(C)(C)C)cnc32)cc1
• InChI: InChI=1S/C34H39N5O7S.C18H20N4O4S.C16H20BrNO3.CH4/c1-23-11-13-26(14-12-23)47(43,44)39-18-16-28-31(39)35-19-30(36-28)38(33(42)46-34(3,4)5)21-29(40)27-20-37(17-15-24(27)2)32(41)45-22-25-9-7-6-8-10-25;1-12-5-7-13(8-6-12)27(24,25)22-10-9-14-16(22)19-11-15(20-14)21-17(23)26-18(2,3)4;1-12-7-8-18(10-14(12)15(19)9-17)16(20)21-11-13-5-3-2-4-6-13;/h6-14,16,18-19,24,27H,15,17,20-22H2,1-5H3;5-11H,1-4H3,(H,20,21,23);2-6,12,14H,7-11H2,1H3;1H4
• InChIKey: AMNAOKYODLRDLH-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 290.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.52
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane?

The IUPAC name of benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane (CID 157162286) is benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane.

What is the SMILES notation for benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane?

The canonical SMILES for benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane is C.CC1CCN(C(=O)OCc2ccccc2)CC1C(=O)CBr.Cc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)C4CN(C(=O)OCc5ccccc5)CCC4C)C(=O)OC(C)(C)C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(NC(=O)OC(C)(C)C)cnc32)cc1.

What is the InChIKey of benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane?

The InChIKey is AMNAOKYODLRDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O7S.C18H20N4O4S.C16H20BrNO3.CH4/c1-23-11-13-26(14-12-23)47(43,44)39-18-16-28-31(39)35-19-30(36-28)38(33(42)46-34(3,4)5)21-29(40)27-20-37(17-15-24(27)2)32(41)45-22-25-9-7-6-8-10-25;1-12-5-7-13(8-6-12)27(24,25)22-10-9-14-16(22)19-11-15(20-14)21-17(23)26-18(2,3)4;1-12-7-8-18(10-14(12)15(19)9-17)16(20)21-11-13-5-3-2-4-6-13;/h6-14,16,18-19,24,27H,15,17,20-22H2,1-5H3;5-11H,1-4H3,(H,20,21,23);2-6,12,14H,7-11H2,1H3;1H4.

What are the key properties of benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane?

benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane has a molecular weight of 1420.52 g/mol, XLogP of 12.79, 15 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate;benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate;tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate;methane is sourced from PubChem (CID 157162286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).