(1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C14H12N2O4 — CID 124721896

IUPAC(1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C(=O)N(c3cccnc3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C14H12N2O4/c17-12-11-10(13(18)19)9-3-4-14(11,20-9)7-16(12)8-2-1-5-15-6-8/h1-6,9-11H,7H2,(H,18,19)/t9-,10+,11+,14+/m1/s1
InChIKeyOBRIIHPXQLEJSC-ZHPDPMBESA-N
MW272.26 g/mol
LogP0.45
Rot. Bonds2

About (1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 124721896) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is (1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID124721896
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name(1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C(=O)N(c3cccnc3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C14H12N2O4/c17-12-11-10(13(18)19)9-3-4-14(11,20-9)7-16(12)8-2-1-5-15-6-8/h1-6,9-11H,7H2,(H,18,19)/t9-,10+,11+,14+/m1/s1
InChIKeyOBRIIHPXQLEJSC-ZHPDPMBESA-N
XLogP0.45
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(1S,5S,6R,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23314794
(1R,5S,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906938
(1R,5R,6S,7R)-4-oxo-3-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99975429
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906444
(1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99941001
(1R,5S,6R,7S)-3-(3-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 904692
(1R,5S,6R,7S)-3-methyl-6-(4-pyridin-3-ylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 72851352
(1S,5S,6R,7R)-3-(4-nitrophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11869754
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 124721896) is (1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)[C@@H]1[C@H]2C(=O)N(c3cccnc3)C[C@@]23C=C[C@H]1O3.
What is the InChIKey of (1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is OBRIIHPXQLEJSC-ZHPDPMBESA-N. The full InChI is InChI=1S/C14H12N2O4/c17-12-11-10(13(18)19)9-3-4-14(11,20-9)7-16(12)8-2-1-5-15-6-8/h1-6,9-11H,7H2,(H,18,19)/t9-,10+,11+,14+/m1/s1.
What are the key properties of (1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 124721896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).