methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H20FNO4 — CID 14808821

IUPACmethyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(OC(=O)c2ccc(F)cc2)CC2CCC1N2C
InChIInChI=1S/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3
InChIKeyJRPRINGETIYVSV-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.01
Rot. Bonds3

About methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 14808821) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID14808821
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Namemethyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(OC(=O)c2ccc(F)cc2)CC2CCC1N2C
InChIInChI=1S/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3
InChIKeyJRPRINGETIYVSV-UHFFFAOYSA-N
XLogP2.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 14808821) is methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(OC(=O)c2ccc(F)cc2)CC2CCC1N2C.
What is the InChIKey of methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is JRPRINGETIYVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3.
What are the key properties of methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 14808821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).