ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate

C20H22FNO4 — CID 59847803

IUPACethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate
SMILESCCOC(=O)C1=C(O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2N(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/h3-4,7-8,12-13,15,17,23H,2,5-6,9-10H2,1H3/t12-,13+,15-,17+/m1/s1
InChIKeyQXZJQARTZDBKEZ-CXUGXGMPSA-N
MW359.40 g/mol
LogP2.96
Rot. Bonds4

About ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate

ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate (PubChem CID 59847803) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate
PubChem CID59847803
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Nameethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate
SMILESCCOC(=O)C1=C(O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2N(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/h3-4,7-8,12-13,15,17,23H,2,5-6,9-10H2,1H3/t12-,13+,15-,17+/m1/s1
InChIKeyQXZJQARTZDBKEZ-CXUGXGMPSA-N
XLogP2.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 54680389
ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate
CID 24754832
3-cyclopropyl-6-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,5-dione
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ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
(1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 91065424
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CID 46835601
ethyl (1S,2R,3S,4R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
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ethyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708209
N-[3-[(1S,2S,7R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide
CID 135959779
(1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 91171588

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate?
The IUPAC name of ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate (CID 59847803) is ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate.
What is the SMILES notation for ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate?
The canonical SMILES for ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate is CCOC(=O)C1=C(O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate?
The InChIKey is QXZJQARTZDBKEZ-CXUGXGMPSA-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/h3-4,7-8,12-13,15,17,23H,2,5-6,9-10H2,1H3/t12-,13+,15-,17+/m1/s1.
What are the key properties of ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate?
ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate is sourced from PubChem (CID 59847803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).