[(2R)-1-[4-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

C36H49BF2N4O5 — CID 153277884

About [(2R)-1-[4-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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 153277884) has the molecular formula C36H49BF2N4O5 and a molecular weight of 666.62 g/mol. Its IUPAC name is [(2R)-1-[4-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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: 153277884
• Molecular Formula: C36H49BF2N4O5
• Molecular Weight: 666.62 g/mol
• Exact Mass: 666.38
• IUPAC Name: [(2R)-1-[4-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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: [C-]#[N+]C(=CC(C)(C)N1CCC(F)(F)CC1)C(=O)N1CCC[C@@H]1COC(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C36H49BF2N4O5/c1-33(2,42-17-14-36(38,39)15-18-42)22-27(40-6)31(44)43-16-10-13-26(43)23-46-32(45)41-30(19-24-11-8-7-9-12-24)37-47-29-21-25-20-28(34(25,3)4)35(29,5)48-37/h7-9,11-12,22,25-26,28-30H,10,13-21,23H2,1-5H3,(H,41,45)/t25-,26+,28-,29+,30-,35-/m0/s1
• InChIKey: HTPXWSHBJQFLJF-JOPWYNQFSA-N
• XLogP: 5.90
• TPSA: 84.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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 153277884) is [(2R)-1-[4-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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 [C-]#[N+]C(=CC(C)(C)N1CCC(F)(F)CC1)C(=O)N1CCC[C@@H]1COC(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of [(2R)-1-[4-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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 HTPXWSHBJQFLJF-JOPWYNQFSA-N. The full InChI is InChI=1S/C36H49BF2N4O5/c1-33(2,42-17-14-36(38,39)15-18-42)22-27(40-6)31(44)43-16-10-13-26(43)23-46-32(45)41-30(19-24-11-8-7-9-12-24)37-47-29-21-25-20-28(34(25,3)4)35(29,5)48-37/h7-9,11-12,22,25-26,28-30H,10,13-21,23H2,1-5H3,(H,41,45)/t25-,26+,28-,29+,30-,35-/m0/s1.

What are the key properties of [(2R)-1-[4-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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 666.62 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-phenyl-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 153277884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).