3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide

C32H44BN3O4 — CID 150113648

About 3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide

3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide (PubChem CID 150113648) has the molecular formula C32H44BN3O4 and a molecular weight of 545.53 g/mol. Its IUPAC name is 3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide.

Molecular Properties

• Compound Name: 3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide
• PubChem CID: 150113648
• Molecular Formula: C32H44BN3O4
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.34
• IUPAC Name: 3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide
• SMILES: CC(C)C=C(C#N)C(=O)N1CCCC1CCC(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C32H44BN3O4/c1-21(2)16-23(20-34)30(38)36-15-9-12-25(36)13-14-29(37)35-28(17-22-10-7-6-8-11-22)33-39-27-19-24-18-26(31(24,3)4)32(27,5)40-33/h6-8,10-11,16,21,24-28H,9,12-15,17-19H2,1-5H3,(H,35,37)/t24-,25?,26-,27+,28-,32-/m0/s1
• InChIKey: DXUDAULUMFTTHA-PVPCNLLFSA-N
• XLogP: 4.86
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide?

The IUPAC name of 3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide (CID 150113648) is 3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide.

What is the SMILES notation for 3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide?

The canonical SMILES for 3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide is CC(C)C=C(C#N)C(=O)N1CCCC1CCC(=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 3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide?

The InChIKey is DXUDAULUMFTTHA-PVPCNLLFSA-N. The full InChI is InChI=1S/C32H44BN3O4/c1-21(2)16-23(20-34)30(38)36-15-9-12-25(36)13-14-29(37)35-28(17-22-10-7-6-8-11-22)33-39-27-19-24-18-26(31(24,3)4)32(27,5)40-33/h6-8,10-11,16,21,24-28H,9,12-15,17-19H2,1-5H3,(H,35,37)/t24-,25?,26-,27+,28-,32-/m0/s1.

What are the key properties of 3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide?

3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide has a molecular weight of 545.53 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-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]propanamide is sourced from PubChem (CID 150113648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).