ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate

C23H21NO6 — CID 98213487

IUPACethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(COc2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)o1
InChIInChI=1S/C23H21NO6/c1-2-28-23(27)18-10-9-17(30-18)12-29-16-7-5-15(6-8-16)24-21(25)19-13-3-4-14(11-13)20(19)22(24)26/h3-10,13-14,19-20H,2,11-12H2,1H3/t13-,14-,19+,20+/m0/s1
InChIKeyBXGYIWJXGMPZCM-AFHBHXEDSA-N
MW407.42 g/mol
LogP3.35
Rot. Bonds6

About ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate

ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 98213487) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate
PubChem CID98213487
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Nameethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(COc2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)o1
InChIInChI=1S/C23H21NO6/c1-2-28-23(27)18-10-9-17(30-18)12-29-16-7-5-15(6-8-16)24-21(25)19-13-3-4-14(11-13)20(19)22(24)26/h3-10,13-14,19-20H,2,11-12H2,1H3/t13-,14-,19+,20+/m0/s1
InChIKeyBXGYIWJXGMPZCM-AFHBHXEDSA-N
XLogP3.35
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 98105283
ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate
CID 27276579
ethyl 5-[[4-(methoxymethyl)phenoxy]methyl]furan-2-carboxylate
CID 10017085
(1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110061
(1S,2R,6R,7S)-4-(4-butoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 162821075
(1R,2S,6S,7S)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110076
(1S,2R,6S,7R)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51710985
phenyl 4-[[4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 51710970
phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 124722990
(1R,2S,6R,7S)-4-(4-ethoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11880247
(1R,2R,6R,7R)-4-(4-hexoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98766855
(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110068

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate (CID 98213487) is ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(COc2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)o1.
What is the InChIKey of ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate?
The InChIKey is BXGYIWJXGMPZCM-AFHBHXEDSA-N. The full InChI is InChI=1S/C23H21NO6/c1-2-28-23(27)18-10-9-17(30-18)12-29-16-7-5-15(6-8-16)24-21(25)19-13-3-4-14(11-13)20(19)22(24)26/h3-10,13-14,19-20H,2,11-12H2,1H3/t13-,14-,19+,20+/m0/s1.
What are the key properties of ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate?
ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 98213487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).