naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate

C22H19NO4 — CID 98158597

IUPACnaphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Oc1ccc2ccccc2c1
InChIInChI=1S/C22H19NO4/c24-18(27-17-8-7-13-3-1-2-4-14(13)12-17)9-10-23-21(25)19-15-5-6-16(11-15)20(19)22(23)26/h1-8,12,15-16,19-20H,9-11H2/t15-,16-,19-,20-/m0/s1
InChIKeyBTZIDJQRUXBZIL-FVCZOJIISA-N
MW361.40 g/mol
LogP2.94
Rot. Bonds4

About naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate

naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate (PubChem CID 98158597) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate.

Molecular Properties

Compound Namenaphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
PubChem CID98158597
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Namenaphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Oc1ccc2ccccc2c1
InChIInChI=1S/C22H19NO4/c24-18(27-17-8-7-13-3-1-2-4-14(13)12-17)9-10-23-21(25)19-15-5-6-16(11-15)20(19)22(23)26/h1-8,12,15-16,19-20H,9-11H2/t15-,16-,19-,20-/m0/s1
InChIKeyBTZIDJQRUXBZIL-FVCZOJIISA-N
XLogP2.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
CID 2939617
(4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 23306425
(4-methoxyphenyl) 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98088668
naphthalen-2-yl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7926836
quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 1316669
phenyl 3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124720836
(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2939849
ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98186139
naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98151243
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide
CID 98378552
naphthalen-2-yl 4-bromobutanoate
CID 532375
4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2883045

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
The IUPAC name of naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate (CID 98158597) is naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate.
What is the SMILES notation for naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
The canonical SMILES for naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate is O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
The InChIKey is BTZIDJQRUXBZIL-FVCZOJIISA-N. The full InChI is InChI=1S/C22H19NO4/c24-18(27-17-8-7-13-3-1-2-4-14(13)12-17)9-10-23-21(25)19-15-5-6-16(11-15)20(19)22(23)26/h1-8,12,15-16,19-20H,9-11H2/t15-,16-,19-,20-/m0/s1.
What are the key properties of naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate has a molecular weight of 361.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate is sourced from PubChem (CID 98158597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).