2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

C83H112B3F3N8O16 — CID 163777964

About 2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate (PubChem CID 163777964) has the molecular formula C83H112B3F3N8O16 and a molecular weight of 1567.28 g/mol. Its IUPAC name is 2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
• PubChem CID: 163777964
• Molecular Formula: C83H112B3F3N8O16
• Molecular Weight: 1567.28 g/mol
• Exact Mass: 1566.84
• IUPAC Name: 2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
• SMILES: CC1(C)CCN(C(C)(C)C=C(C#N)C(=O)C2CCC[C@H](OC(=O)N[C@@H](Cc3ccc(F)cc3)B(O)O)C2)C1.CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccc(F)cc4)NC(=O)OC4CCCCC4)O[C@@]3(C)[C@H]1C2.N#CCC(=O)O.[C-]#[N+]CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccc(F)cc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1
• InChI: InChI=1S/C28H39BFN3O5.C27H35BFN3O5.C25H35BFNO4.C3H3NO2/c1-27(2)12-13-33(18-27)28(3,4)16-21(17-31)25(34)20-6-5-7-23(15-20)38-26(35)32-24(29(36)37)14-19-8-10-22(30)11-9-19;1-26(2)18-13-21(26)27(3)22(14-18)36-28(37-27)23(12-17-7-9-19(29)10-8-17)31-25(34)35-20-6-5-11-32(16-20)24(33)15-30-4;1-24(2)17-14-20(24)25(3)21(15-17)31-26(32-25)22(13-16-9-11-18(27)12-10-16)28-23(29)30-19-7-5-4-6-8-19;4-2-1-3(5)6/h8-11,16,20,23-24,36-37H,5-7,12-15,18H2,1-4H3,(H,32,35);7-10,18,20-23H,5-6,11-16H2,1-3H3,(H,31,34);9-12,17,19-22H,4-8,13-15H2,1-3H3,(H,28,29);1H2,(H,5,6)/t20?,23-,24-;18-,20-,21-,22+,23-,27-;17-,20-,21+,22-,25-;/m000./s1
• InChIKey: MMCXUWRMWKQPMW-QLKUTMISSA-N
• XLogP: 12.25
• TPSA: 322.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1567.28
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?

The IUPAC name of 2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate (CID 163777964) is 2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate.

What is the SMILES notation for 2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?

The canonical SMILES for 2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate is CC1(C)CCN(C(C)(C)C=C(C#N)C(=O)C2CCC[C@H](OC(=O)N[C@@H](Cc3ccc(F)cc3)B(O)O)C2)C1.CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccc(F)cc4)NC(=O)OC4CCCCC4)O[C@@]3(C)[C@H]1C2.N#CCC(=O)O.[C-]#[N+]CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccc(F)cc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1.

What is the InChIKey of 2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?

The InChIKey is MMCXUWRMWKQPMW-QLKUTMISSA-N. The full InChI is InChI=1S/C28H39BFN3O5.C27H35BFN3O5.C25H35BFNO4.C3H3NO2/c1-27(2)12-13-33(18-27)28(3,4)16-21(17-31)25(34)20-6-5-7-23(15-20)38-26(35)32-24(29(36)37)14-19-8-10-22(30)11-9-19;1-26(2)18-13-21(26)27(3)22(14-18)36-28(37-27)23(12-17-7-9-19(29)10-8-17)31-25(34)35-20-6-5-11-32(16-20)24(33)15-30-4;1-24(2)17-14-20(24)25(3)21(15-17)31-26(32-25)22(13-16-9-11-18(27)12-10-16)28-23(29)30-19-7-5-4-6-8-19;4-2-1-3(5)6/h8-11,16,20,23-24,36-37H,5-7,12-15,18H2,1-4H3,(H,32,35);7-10,18,20-23H,5-6,11-16H2,1-3H3,(H,31,34);9-12,17,19-22H,4-8,13-15H2,1-3H3,(H,28,29);1H2,(H,5,6)/t20?,23-,24-;18-,20-,21-,22+,23-,27-;17-,20-,21+,22-,25-;/m000./s1.

What are the key properties of 2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?

2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate has a molecular weight of 1567.28 g/mol, XLogP of 12.25, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate is sourced from PubChem (CID 163777964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).