benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate

C108H115F3N16O14S4 — CID 164978217

About benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate

benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 164978217) has the molecular formula C108H115F3N16O14S4 and a molecular weight of 2046.47 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
• PubChem CID: 164978217
• Molecular Formula: C108H115F3N16O14S4
• Molecular Weight: 2046.47 g/mol
• Exact Mass: 2044.76
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
• SMILES: CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(C)c13)C2.N#CC[C@H]1CNCCN1C(=O)OCc1ccccc1.OCC12CCCN1CCC2.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H33N5O4S.C33H33N5O3S.C20H17F3N2O4S2.C14H17N3O2.C8H15NO/c1-22-9-7-12-24-13-8-14-26(30(22)24)29-17-28-27(21-41-29)31(36-32(35-28)43(3)40)37-15-16-38(25(19-37)18-34-2)33(39)42-20-23-10-5-4-6-11-23;1-22-9-7-12-24-13-8-14-26(30(22)24)29-17-28-27(21-40-29)31(36-32(35-28)42-3)37-15-16-38(25(19-37)18-34-2)33(39)41-20-23-10-5-4-6-11-23;1-11-5-3-6-12-7-4-8-13(17(11)12)16-9-15-14(10-28-16)18(25-19(24-15)30-2)29-31(26,27)20(21,22)23;15-7-6-13-10-16-8-9-17(13)14(18)19-11-12-4-2-1-3-5-12;10-7-8-3-1-5-9(8)6-2-4-8/h4-14,25,29H,15-21H2,1,3H3;4-14,25,29H,15-21H2,1,3H3;3-8,16H,9-10H2,1-2H3;1-5,13,16H,6,8-11H2;10H,1-7H2/t25-,29?,43?;25-,29?;;13-;/m00.0./s1
• InChIKey: FCDDFXYIPCLKFN-YQHILYIUSA-N
• XLogP: 18.28
• TPSA: 328.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.47
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (CID 164978217) is benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(C)c13)C2.N#CC[C@H]1CNCCN1C(=O)OCc1ccccc1.OCC12CCCN1CCC2.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

The InChIKey is FCDDFXYIPCLKFN-YQHILYIUSA-N. The full InChI is InChI=1S/C33H33N5O4S.C33H33N5O3S.C20H17F3N2O4S2.C14H17N3O2.C8H15NO/c1-22-9-7-12-24-13-8-14-26(30(22)24)29-17-28-27(21-41-29)31(36-32(35-28)43(3)40)37-15-16-38(25(19-37)18-34-2)33(39)42-20-23-10-5-4-6-11-23;1-22-9-7-12-24-13-8-14-26(30(22)24)29-17-28-27(21-40-29)31(36-32(35-28)42-3)37-15-16-38(25(19-37)18-34-2)33(39)41-20-23-10-5-4-6-11-23;1-11-5-3-6-12-7-4-8-13(17(11)12)16-9-15-14(10-28-16)18(25-19(24-15)30-2)29-31(26,27)20(21,22)23;15-7-6-13-10-16-8-9-17(13)14(18)19-11-12-4-2-1-3-5-12;10-7-8-3-1-5-9(8)6-2-4-8/h4-14,25,29H,15-21H2,1,3H3;4-14,25,29H,15-21H2,1,3H3;3-8,16H,9-10H2,1-2H3;1-5,13,16H,6,8-11H2;10H,1-7H2/t25-,29?,43?;25-,29?;;13-;/m00.0./s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate has a molecular weight of 2046.47 g/mol, XLogP of 18.28, 20 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 164978217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).