3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H15NO4S — CID 3064726

IUPAC3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C1SCCC1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H15NO4S/c15-11(14-8-3-4-19-13(8)18)9-6-1-2-7(5-6)10(9)12(16)17/h1-2,6-10H,3-5H2,(H,14,15)(H,16,17)
InChIKeyDFOHOUOHNYPTFV-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.66
Rot. Bonds3

About 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3064726) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3064726
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C1SCCC1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H15NO4S/c15-11(14-8-3-4-19-13(8)18)9-6-1-2-7(5-6)10(9)12(16)17/h1-2,6-10H,3-5H2,(H,14,15)(H,16,17)
InChIKeyDFOHOUOHNYPTFV-UHFFFAOYSA-N
XLogP0.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-((1,1-Dioxidotetrahydrothiophen-3-yl)carbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 648172
3-(Cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931588
(2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106426727
3-[2-(Trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106426729
6-[(2-Oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18877471
3-(1,3-Thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 21290045
3-(2-Ethyl-1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 21290046
3-(Carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54868014
3-[(2-Oxothiolan-3-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 70383130
(1S,2R,3R,4R)-3-(2,3-dihydrothiophen-2-ylmethylcarbamoyl)-1,4-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70856677
(1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 840350
Methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3703268

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3064726) is 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C1SCCC1NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DFOHOUOHNYPTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-11(14-8-3-4-19-13(8)18)9-6-1-2-7(5-6)10(9)12(16)17/h1-2,6-10H,3-5H2,(H,14,15)(H,16,17).
What are the key properties of 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3064726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).