1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide

C38H61BF2N4O4 — CID 142596334

About 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide

1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide (PubChem CID 142596334) has the molecular formula C38H61BF2N4O4 and a molecular weight of 686.74 g/mol. Its IUPAC name is 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
• PubChem CID: 142596334
• Molecular Formula: C38H61BF2N4O4
• Molecular Weight: 686.74 g/mol
• Exact Mass: 686.48
• IUPAC Name: 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
• SMILES: CC.CC(=O)NC(Cc1ccccc1)B1OC2CC3CC(C3(C)C)[C@]2(C)O1.CC(C)(C)N1CCC(F)(F)C1.N#CCC(=O)N1CCCCC1
• InChI: InChI=1S/C20H28BNO3.C8H15F2N.C8H12N2O.C2H6/c1-13(23)22-18(10-14-8-6-5-7-9-14)21-24-17-12-15-11-16(19(15,2)3)20(17,4)25-21;1-7(2,3)11-5-4-8(9,10)6-11;9-5-4-8(11)10-6-2-1-3-7-10;1-2/h5-9,15-18H,10-12H2,1-4H3,(H,22,23);4-6H2,1-3H3;1-4,6-7H2;1-2H3/t15?,16?,17?,18?,20-;;;/m0.../s1
• InChIKey: MINLASZTDMZHNK-IEGXQAOESA-N
• XLogP: 7.07
• TPSA: 94.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?

The IUPAC name of 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide (CID 142596334) is 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide.

What is the SMILES notation for 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?

The canonical SMILES for 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide is CC.CC(=O)NC(Cc1ccccc1)B1OC2CC3CC(C3(C)C)[C@]2(C)O1.CC(C)(C)N1CCC(F)(F)C1.N#CCC(=O)N1CCCCC1.

What is the InChIKey of 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?

The InChIKey is MINLASZTDMZHNK-IEGXQAOESA-N. The full InChI is InChI=1S/C20H28BNO3.C8H15F2N.C8H12N2O.C2H6/c1-13(23)22-18(10-14-8-6-5-7-9-14)21-24-17-12-15-11-16(19(15,2)3)20(17,4)25-21;1-7(2,3)11-5-4-8(9,10)6-11;9-5-4-8(11)10-6-2-1-3-7-10;1-2/h5-9,15-18H,10-12H2,1-4H3,(H,22,23);4-6H2,1-3H3;1-4,6-7H2;1-2H3/t15?,16?,17?,18?,20-;;;/m0.../s1.

What are the key properties of 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?

1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide has a molecular weight of 686.74 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide is sourced from PubChem (CID 142596334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).