(2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate

C31H39BN2O8 — CID 140925542

About (2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate

(2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (PubChem CID 140925542) has the molecular formula C31H39BN2O8 and a molecular weight of 578.47 g/mol. Its IUPAC name is (2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate.

Molecular Properties

• Compound Name: (2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
• PubChem CID: 140925542
• Molecular Formula: C31H39BN2O8
• Molecular Weight: 578.47 g/mol
• Exact Mass: 578.28
• IUPAC Name: (2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
• SMILES: CCC(=O)NC(Cc1cccc(C(=O)OCOC(=O)Cc2cccnc2)c1OC)B1OC2CC3CC(C3(C)C)C2(C)O1
• InChI: InChI=1S/C31H39BN2O8/c1-6-26(35)34-25(32-41-24-16-21-15-23(30(21,2)3)31(24,4)42-32)14-20-10-7-11-22(28(20)38-5)29(37)40-18-39-27(36)13-19-9-8-12-33-17-19/h7-12,17,21,23-25H,6,13-16,18H2,1-5H3,(H,34,35)
• InChIKey: JPQVDDPPJWOREN-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.47
LogP ≤ 5	3.70
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 (2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?

The IUPAC name of (2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (CID 140925542) is (2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-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 (2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?

The canonical SMILES for (2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate is CCC(=O)NC(Cc1cccc(C(=O)OCOC(=O)Cc2cccnc2)c1OC)B1OC2CC3CC(C3(C)C)C2(C)O1.

What is the InChIKey of (2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?

The InChIKey is JPQVDDPPJWOREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BN2O8/c1-6-26(35)34-25(32-41-24-16-21-15-23(30(21,2)3)31(24,4)42-32)14-20-10-7-11-22(28(20)38-5)29(37)40-18-39-27(36)13-19-9-8-12-33-17-19/h7-12,17,21,23-25H,6,13-16,18H2,1-5H3,(H,34,35).

What are the key properties of (2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?

(2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-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 578.47 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-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 140925542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).