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'}

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

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Related Compounds

methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 95801212
methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 110220652
methyl (1S,2S,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 95801219
methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98070804
methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 110220624
methyl (1S,2S,5R)-8-benzyl-2-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 95801145
methyl (1R,2S,5R)-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 124788577
methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98070701
methyl (1R,2S,5R)-8-benzyl-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 124789663
methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98070805
(1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154571655
8-[2-(4-fluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62739073

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).