[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate

C23H21NO5 — CID 11882197

IUPAC[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c1
InChIInChI=1S/C23H21NO5/c1-28-17-6-2-4-15(11-17)23(27)29-18-7-3-5-16(12-18)24-21(25)19-13-8-9-14(10-13)20(19)22(24)26/h2-7,11-14,19-20H,8-10H2,1H3/t13-,14+,19-,20-/m0/s1
InChIKeyGEZXVZODDNGZEM-ILWKUFEGSA-N
MW391.42 g/mol
LogP3.45
Rot. Bonds4

About [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate

[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate (PubChem CID 11882197) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
PubChem CID11882197
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c1
InChIInChI=1S/C23H21NO5/c1-28-17-6-2-4-15(11-17)23(27)29-18-7-3-5-16(12-18)24-21(25)19-13-8-9-14(10-13)20(19)22(24)26/h2-7,11-14,19-20H,8-10H2,1H3/t13-,14+,19-,20-/m0/s1
InChIKeyGEZXVZODDNGZEM-ILWKUFEGSA-N
XLogP3.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzoate
CID 11881592
[3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 124712931
[3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 6567218
(4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11903739
(3,4-dimethylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3399513
(1S,2S,6R,7R)-4-[3-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11900473
(2-methoxyphenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98335737
naphthalen-2-yl 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 18153897
[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate
CID 7007261
(4-bromophenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2919069
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] acetate
CID 11881589
phenyl 2-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxybenzoate
CID 6595655

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate?
The IUPAC name of [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate (CID 11882197) is [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c1.
What is the InChIKey of [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate?
The InChIKey is GEZXVZODDNGZEM-ILWKUFEGSA-N. The full InChI is InChI=1S/C23H21NO5/c1-28-17-6-2-4-15(11-17)23(27)29-18-7-3-5-16(12-18)24-21(25)19-13-8-9-14(10-13)20(19)22(24)26/h2-7,11-14,19-20H,8-10H2,1H3/t13-,14+,19-,20-/m0/s1.
What are the key properties of [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate?
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate has a molecular weight of 391.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 11882197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).