3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C22H17NO4 — CID 43831578

IUPAC3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(CN(C4c5ccccc5-c5ccccc54)C(=O)C13)O2
InChIInChI=1S/C22H17NO4/c24-20-18-17(21(25)26)16-9-10-22(18,27-16)11-23(20)19-14-7-3-1-5-12(14)13-6-2-4-8-15(13)19/h1-10,16-19H,11H2,(H,25,26)
InChIKeyRUXUYUOWHGVBBN-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.62
Rot. Bonds2

About 3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 43831578) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID43831578
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(CN(C4c5ccccc5-c5ccccc54)C(=O)C13)O2
InChIInChI=1S/C22H17NO4/c24-20-18-17(21(25)26)16-9-10-22(18,27-16)11-23(20)19-14-7-3-1-5-12(14)13-6-2-4-8-15(13)19/h1-10,16-19H,11H2,(H,25,26)
InChIKeyRUXUYUOWHGVBBN-UHFFFAOYSA-N
XLogP2.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5R,6R,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124774981
(1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6543272
(1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 705742
(1S,5S,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98656852
(1R,5R,6S,7R)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99975426
(1R,5R,6R,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308593
(1R,5S,6S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308589
(5S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 87048621
(1R,5R,6R,7R)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124721874
(1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98366257
(1R,5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18389377
(1R,5R,6S,7R)-3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124604323

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 43831578) is 3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)C1C2C=CC3(CN(C4c5ccccc5-c5ccccc54)C(=O)C13)O2.
What is the InChIKey of 3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is RUXUYUOWHGVBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c24-20-18-17(21(25)26)16-9-10-22(18,27-16)11-23(20)19-14-7-3-1-5-12(14)13-6-2-4-8-15(13)19/h1-10,16-19H,11H2,(H,25,26).
What are the key properties of 3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 43831578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).