propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate

C30H42BF2NO9 — CID 140925460

About propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate

propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate (PubChem CID 140925460) has the molecular formula C30H42BF2NO9 and a molecular weight of 609.47 g/mol. Its IUPAC name is propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
• PubChem CID: 140925460
• Molecular Formula: C30H42BF2NO9
• Molecular Weight: 609.47 g/mol
• Exact Mass: 609.29
• IUPAC Name: propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
• SMILES: COc1c(CC(NC(=O)CCC(C)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OCOC(=O)OC(C)C
• InChI: InChI=1S/C30H42BF2NO9/c1-17(2)41-27(37)40-16-39-26(36)20-10-8-9-18(25(20)38-7)13-23(34-24(35)11-12-29(5,32)33)31-42-22-15-19-14-21(28(19,3)4)30(22,6)43-31/h8-10,17,19,21-23H,11-16H2,1-7H3,(H,34,35)
• InChIKey: OTHNISQPSYFGIB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.47
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?

The IUPAC name of propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate (CID 140925460) is propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate.

What is the SMILES notation for propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?

The canonical SMILES for propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate is COc1c(CC(NC(=O)CCC(C)(F)F)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OCOC(=O)OC(C)C.

What is the InChIKey of propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?

The InChIKey is OTHNISQPSYFGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42BF2NO9/c1-17(2)41-27(37)40-16-39-26(36)20-10-8-9-18(25(20)38-7)13-23(34-24(35)11-12-29(5,32)33)31-42-22-15-19-14-21(28(19,3)4)30(22,6)43-31/h8-10,17,19,21-23H,11-16H2,1-7H3,(H,34,35).

What are the key properties of propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?

propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate has a molecular weight of 609.47 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yloxycarbonyloxymethyl 3-[2-(4,4-difluoropentanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate is sourced from PubChem (CID 140925460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).