(4-fluorobenzoyl)oxymethyl 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

C32H36BFN2O8 — CID 131749706

IUPAC(4-fluorobenzoyl)oxymethyl 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
SMILESCOc1c(CC(NC(=O)CCC#N)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C32H36BFN2O8/c1-31(2)21-16-24(31)32(3)25(17-21)43-33(44-32)26(36-27(37)9-6-14-35)15-20-7-5-8-23(28(20)40-4)30(39)42-18-41-29(38)19-10-12-22(34)13-11-19/h5,7-8,10-13,21,24-26H,6,9,15-18H2,1-4H3,(H,36,37)
InChIKeyIBOHORCMTZIUTB-UHFFFAOYSA-N
MW606.46 g/mol
LogP4.40
Rot. Bonds11

About (4-fluorobenzoyl)oxymethyl 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

(4-fluorobenzoyl)oxymethyl 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 131749706) has the molecular formula C32H36BFN2O8 and a molecular weight of 606.46 g/mol. Its IUPAC name is (4-fluorobenzoyl)oxymethyl 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(4-fluorobenzoyl)oxymethyl 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 CID131749706
Molecular FormulaC32H36BFN2O8
Molecular Weight606.46 g/mol
Exact Mass606.25
IUPAC Name(4-fluorobenzoyl)oxymethyl 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
SMILESCOc1c(CC(NC(=O)CCC#N)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C32H36BFN2O8/c1-31(2)21-16-24(31)32(3)25(17-21)43-33(44-32)26(36-27(37)9-6-14-35)15-20-7-5-8-23(28(20)40-4)30(39)42-18-41-29(38)19-10-12-22(34)13-11-19/h5,7-8,10-13,21,24-26H,6,9,15-18H2,1-4H3,(H,36,37)
InChIKeyIBOHORCMTZIUTB-UHFFFAOYSA-N
XLogP4.40
TPSA133.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-fluorobenzoyl)oxymethyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorobenzoyl)oxymethyl 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 (4-fluorobenzoyl)oxymethyl 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 131749706) is (4-fluorobenzoyl)oxymethyl 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 (4-fluorobenzoyl)oxymethyl 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 (4-fluorobenzoyl)oxymethyl 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)OCOC(=O)c1ccc(F)cc1.
What is the InChIKey of (4-fluorobenzoyl)oxymethyl 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 IBOHORCMTZIUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BFN2O8/c1-31(2)21-16-24(31)32(3)25(17-21)43-33(44-32)26(36-27(37)9-6-14-35)15-20-7-5-8-23(28(20)40-4)30(39)42-18-41-29(38)19-10-12-22(34)13-11-19/h5,7-8,10-13,21,24-26H,6,9,15-18H2,1-4H3,(H,36,37).
What are the key properties of (4-fluorobenzoyl)oxymethyl 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?
(4-fluorobenzoyl)oxymethyl 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 606.46 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorobenzoyl)oxymethyl 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 131749706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).