[(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

C74H104B2F4N8O11 — CID 159564854

About [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

[(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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 159564854) has the molecular formula C74H104B2F4N8O11 and a molecular weight of 1379.31 g/mol. Its IUPAC name is [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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: [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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: 159564854
• Molecular Formula: C74H104B2F4N8O11
• Molecular Weight: 1379.31 g/mol
• Exact Mass: 1378.79
• IUPAC Name: [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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: CC(C)(C=O)N1CCC(F)(F)C1.[C-]#[N+]C(=CC(C)(C)N1CCC(F)(F)C1)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccc(C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.[C-]#[N+]CC(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccc(C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C37H51BF2N4O5.C29H40BN3O5.C8H13F2NO/c1-24-11-13-25(14-12-24)18-31(38-48-30-20-26-19-29(35(26,4)5)36(30,6)49-38)42-33(46)47-22-27-10-8-9-16-44(27)32(45)28(41-7)21-34(2,3)43-17-15-37(39,40)23-43;1-19-9-11-20(12-10-19)14-25(30-37-24-16-21-15-23(28(21,2)3)29(24,4)38-30)32-27(35)36-18-22-8-6-7-13-33(22)26(34)17-31-5;1-7(2,6-12)11-4-3-8(9,10)5-11/h11-14,21,26-27,29-31H,8-10,15-20,22-23H2,1-6H3,(H,42,46);9-12,21-25H,6-8,13-18H2,1-4H3,(H,32,35);6H,3-5H2,1-2H3/t26-,27+,29-,30+,31-,36-;21-,22+,23-,24+,25-,29-;/m00./s1
• InChIKey: MHBLHANVYWXRNK-IWVPXZQOSA-N
• XLogP: 11.71
• TPSA: 186.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.31
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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 [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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 159564854) is [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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 [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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 [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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 CC(C)(C=O)N1CCC(F)(F)C1.[C-]#[N+]C(=CC(C)(C)N1CCC(F)(F)C1)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccc(C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.[C-]#[N+]CC(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccc(C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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 MHBLHANVYWXRNK-IWVPXZQOSA-N. The full InChI is InChI=1S/C37H51BF2N4O5.C29H40BN3O5.C8H13F2NO/c1-24-11-13-25(14-12-24)18-31(38-48-30-20-26-19-29(35(26,4)5)36(30,6)49-38)42-33(46)47-22-27-10-8-9-16-44(27)32(45)28(41-7)21-34(2,3)43-17-15-37(39,40)23-43;1-19-9-11-20(12-10-19)14-25(30-37-24-16-21-15-23(28(21,2)3)29(24,4)38-30)32-27(35)36-18-22-8-6-7-13-33(22)26(34)17-31-5;1-7(2,6-12)11-4-3-8(9,10)5-11/h11-14,21,26-27,29-31H,8-10,15-20,22-23H2,1-6H3,(H,42,46);9-12,21-25H,6-8,13-18H2,1-4H3,(H,32,35);6H,3-5H2,1-2H3/t26-,27+,29-,30+,31-,36-;21-,22+,23-,24+,25-,29-;/m00./s1.

What are the key properties of [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?

[(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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 1379.31 g/mol, XLogP of 11.71, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-yl]methyl N-[(1R)-2-(4-methylphenyl)-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 159564854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).