tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C26H37BN2O5S — CID 160585104

About tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 160585104) has the molecular formula C26H37BN2O5S and a molecular weight of 500.47 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 160585104
• Molecular Formula: C26H37BN2O5S
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.25
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@H](C#N)Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1
• InChI: InChI=1S/C26H37BN2O5S/c1-24(2,3)32-23(31)29-18-9-8-17(14-18)22(29)20(30)13-16(15-28)12-19-10-11-21(35-19)27-33-25(4,5)26(6,7)34-27/h10-11,16-18,22H,8-9,12-14H2,1-7H3/t16-,17+,18-,22+/m1/s1
• InChIKey: ZMDWDLGTVJKQHJ-FOUBCARRSA-N
• XLogP: 4.48
• TPSA: 88.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 160585104) is tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@H](C#N)Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is ZMDWDLGTVJKQHJ-FOUBCARRSA-N. The full InChI is InChI=1S/C26H37BN2O5S/c1-24(2,3)32-23(31)29-18-9-8-17(14-18)22(29)20(30)13-16(15-28)12-19-10-11-21(35-19)27-33-25(4,5)26(6,7)34-27/h10-11,16-18,22H,8-9,12-14H2,1-7H3/t16-,17+,18-,22+/m1/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 500.47 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 160585104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).