ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate

C20H22FNO4 — CID 91455640

IUPACethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
SMILESCCOC(=O)C1C(=O)C2C3CCC(C3)C2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H22FNO4/c1-2-26-20(25)16-18(23)15-12-5-6-13(9-12)17(15)22(19(16)24)10-11-3-7-14(21)8-4-11/h3-4,7-8,12-13,15-17H,2,5-6,9-10H2,1H3
InChIKeyGSQVCFUBVVFIFL-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.33
Rot. Bonds4

About ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate

ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate (PubChem CID 91455640) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
PubChem CID91455640
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Nameethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
SMILESCCOC(=O)C1C(=O)C2C3CCC(C3)C2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H22FNO4/c1-2-26-20(25)16-18(23)15-12-5-6-13(9-12)17(15)22(19(16)24)10-11-3-7-14(21)8-4-11/h3-4,7-8,12-13,15-17H,2,5-6,9-10H2,1H3
InChIKeyGSQVCFUBVVFIFL-UHFFFAOYSA-N
XLogP2.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,3S,4S)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 59847838
3-[(2-Ethoxycarbonyl-acetyl)-(4-fluorobenzyl)-amino]-bicyclo[2.2.1]heptane-2-carboxylic acid ethyl ester
CID 69249028
ethyl (1S,2R,3S,4R)-3-[(3-ethoxy-3-oxopropanoyl)-[(4-fluorophenyl)methyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 71048012
(1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 90885182
ethyl (1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 91217946
(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 91349109
ethyl (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 91372594
2-Ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 123279760
Ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 123482539
(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221363
3-[(4-Fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221367
(1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221368

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate (CID 91455640) is ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate is CCOC(=O)C1C(=O)C2C3CCC(C3)C2N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate?
The InChIKey is GSQVCFUBVVFIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-2-26-20(25)16-18(23)15-12-5-6-13(9-12)17(15)22(19(16)24)10-11-3-7-14(21)8-4-11/h3-4,7-8,12-13,15-17H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate?
ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate is sourced from PubChem (CID 91455640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).