tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate

C34H44BNO7 — CID 140739773

About tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate

tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (PubChem CID 140739773) has the molecular formula C34H44BNO7 and a molecular weight of 589.54 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
• PubChem CID: 140739773
• Molecular Formula: C34H44BNO7
• Molecular Weight: 589.54 g/mol
• Exact Mass: 589.32
• IUPAC Name: tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
• SMILES: COc1c(CC(NC(=O)CCC(=O)c2ccccc2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H44BNO7/c1-32(2,3)41-31(39)24-15-11-14-22(30(24)40-7)18-28(36-29(38)17-16-25(37)21-12-9-8-10-13-21)35-42-27-20-23-19-26(33(23,4)5)34(27,6)43-35/h8-15,23,26-28H,16-20H2,1-7H3,(H,36,38)
• InChIKey: DCQRJMZEYYRRFW-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?

The IUPAC name of tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (CID 140739773) is tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate.

What is the SMILES notation for tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?

The canonical SMILES for tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate is COc1c(CC(NC(=O)CCC(=O)c2ccccc2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?

The InChIKey is DCQRJMZEYYRRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44BNO7/c1-32(2,3)41-31(39)24-15-11-14-22(30(24)40-7)18-28(36-29(38)17-16-25(37)21-12-9-8-10-13-21)35-42-27-20-23-19-26(33(23,4)5)34(27,6)43-35/h8-15,23,26-28H,16-20H2,1-7H3,(H,36,38).

What are the key properties of tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?

tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate has a molecular weight of 589.54 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate is sourced from PubChem (CID 140739773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).