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

C14H19NO3S — CID 43296368

IUPAC3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C(=O)C1C2C=CC(C2)C1C(=O)O)C1CCSC1
InChIInChI=1S/C14H19NO3S/c1-15(10-4-5-19-7-10)13(16)11-8-2-3-9(6-8)12(11)14(17)18/h2-3,8-12H,4-7H2,1H3,(H,17,18)
InChIKeySUZIVWLAGMGEKG-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.47
Rot. Bonds3

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

3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 43296368) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID43296368
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C(=O)C1C2C=CC(C2)C1C(=O)O)C1CCSC1
InChIInChI=1S/C14H19NO3S/c1-15(10-4-5-19-7-10)13(16)11-8-2-3-9(6-8)12(11)14(17)18/h2-3,8-12H,4-7H2,1H3,(H,17,18)
InChIKeySUZIVWLAGMGEKG-UHFFFAOYSA-N
XLogP1.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 43296368) is 3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN(C(=O)C1C2C=CC(C2)C1C(=O)O)C1CCSC1.
What is the InChIKey of 3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SUZIVWLAGMGEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-15(10-4-5-19-7-10)13(16)11-8-2-3-9(6-8)12(11)14(17)18/h2-3,8-12H,4-7H2,1H3,(H,17,18).
What are the key properties of 3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 43296368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).