(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate

C29H35BN2O9 — CID 131749687

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate (PubChem CID 131749687) has the molecular formula C29H35BN2O9 and a molecular weight of 566.42 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-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: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
• PubChem CID: 131749687
• Molecular Formula: C29H35BN2O9
• Molecular Weight: 566.42 g/mol
• Exact Mass: 566.24
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-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#N)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C29H35BN2O9/c1-16-20(39-27(35)38-16)15-37-26(34)19-9-6-8-17(25(19)36-5)12-23(32-24(33)10-7-11-31)30-40-22-14-18-13-21(28(18,2)3)29(22,4)41-30/h6,8-9,18,21-23H,7,10,12-15H2,1-5H3,(H,32,33)
• InChIKey: SEUSNODFSGQYOT-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 150.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.42
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-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 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate (CID 131749687) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-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 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-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 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-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#N)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OCc1oc(=O)oc1C.

What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?

The InChIKey is SEUSNODFSGQYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BN2O9/c1-16-20(39-27(35)38-16)15-37-26(34)19-9-6-8-17(25(19)36-5)12-23(32-24(33)10-7-11-31)30-40-22-14-18-13-21(28(18,2)3)29(22,4)41-30/h6,8-9,18,21-23H,7,10,12-15H2,1-5H3,(H,32,33).

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-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 566.42 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[2-(3-cyanopropanoylamino)-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 131749687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).