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

C20H22FNO4 — CID 66657981

IUPACethyl (1R,2S,7R,8S)-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-/m0/s1
InChIKeyQXZJQARTZDBKEZ-SHFYGJNESA-N
MW359.40 g/mol
LogP2.96
Rot. Bonds4

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

ethyl (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate (PubChem CID 66657981) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate
PubChem CID66657981
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Nameethyl (1R,2S,7R,8S)-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-/m0/s1
InChIKeyQXZJQARTZDBKEZ-SHFYGJNESA-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'}

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,7R,8S)-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 (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate (CID 66657981) is ethyl (1R,2S,7R,8S)-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 (1R,2S,7R,8S)-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 (1R,2S,7R,8S)-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 (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate?
The InChIKey is QXZJQARTZDBKEZ-SHFYGJNESA-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-/m0/s1.
What are the key properties of ethyl (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-ene-5-carboxylate?
ethyl (1R,2S,7R,8S)-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 (1R,2S,7R,8S)-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 66657981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).