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

C20H25FN2O4 — CID 110220649

IUPACmethyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1(CC(=O)N(C)C)C(=O)CC2CCC1N2Cc1ccc(F)cc1
InChIInChI=1S/C20H25FN2O4/c1-22(2)18(25)11-20(19(26)27-3)16-9-8-15(10-17(20)24)23(16)12-13-4-6-14(21)7-5-13/h4-7,15-16H,8-12H2,1-3H3
InChIKeyVJWWFKNPLGGEGN-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.77
Rot. Bonds5

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

methyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 110220649) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID110220649
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Namemethyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1(CC(=O)N(C)C)C(=O)CC2CCC1N2Cc1ccc(F)cc1
InChIInChI=1S/C20H25FN2O4/c1-22(2)18(25)11-20(19(26)27-3)16-9-8-15(10-17(20)24)23(16)12-13-4-6-14(21)7-5-13/h4-7,15-16H,8-12H2,1-3H3
InChIKeyVJWWFKNPLGGEGN-UHFFFAOYSA-N
XLogP1.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 110220649) is methyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1(CC(=O)N(C)C)C(=O)CC2CCC1N2Cc1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is VJWWFKNPLGGEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-22(2)18(25)11-20(19(26)27-3)16-9-8-15(10-17(20)24)23(16)12-13-4-6-14(21)7-5-13/h4-7,15-16H,8-12H2,1-3H3.
What are the key properties of methyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 110220649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).