3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H18N2O5S — CID 3518726

IUPAC3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NNC1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O5S/c16-12(15-14-9-3-4-21(19,20)6-9)10-7-1-2-8(5-7)11(10)13(17)18/h1-2,7-11,14H,3-6H2,(H,15,16)(H,17,18)
InChIKeySEOWBCCSFRTWTD-UHFFFAOYSA-N
MW314.36 g/mol
LogP-0.68
Rot. Bonds4

About 3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3518726) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3518726
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NNC1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O5S/c16-12(15-14-9-3-4-21(19,20)6-9)10-7-1-2-8(5-7)11(10)13(17)18/h1-2,7-11,14H,3-6H2,(H,15,16)(H,17,18)
InChIKeySEOWBCCSFRTWTD-UHFFFAOYSA-N
XLogP-0.68
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3518726) is 3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NNC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SEOWBCCSFRTWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c16-12(15-14-9-3-4-21(19,20)6-9)10-7-1-2-8(5-7)11(10)13(17)18/h1-2,7-11,14H,3-6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3518726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).