methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C19H22FNO3 — CID 110220624

IUPACmethyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC=CCC1(C(=O)OC)C(=O)CC2CCC1N2Cc1ccc(F)cc1
InChIInChI=1S/C19H22FNO3/c1-3-10-19(18(23)24-2)16-9-8-15(11-17(19)22)21(16)12-13-4-6-14(20)7-5-13/h3-7,15-16H,1,8-12H2,2H3
InChIKeyGMCXELCFTKXPRM-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.87
Rot. Bonds5

About methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 110220624) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID110220624
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Namemethyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC=CCC1(C(=O)OC)C(=O)CC2CCC1N2Cc1ccc(F)cc1
InChIInChI=1S/C19H22FNO3/c1-3-10-19(18(23)24-2)16-9-8-15(11-17(19)22)21(16)12-13-4-6-14(20)7-5-13/h3-7,15-16H,1,8-12H2,2H3
InChIKeyGMCXELCFTKXPRM-UHFFFAOYSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-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 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 110220624) is methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate is C=CCC1(C(=O)OC)C(=O)CC2CCC1N2Cc1ccc(F)cc1.
What is the InChIKey of methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is GMCXELCFTKXPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-3-10-19(18(23)24-2)16-9-8-15(11-17(19)22)21(16)12-13-4-6-14(20)7-5-13/h3-7,15-16H,1,8-12H2,2H3.
What are the key properties of methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 110220624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).