7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C13H20N2O5S — CID 81041647

IUPAC7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H20N2O5S/c16-12(17)10-6-8-3-4-11(10)15(8)13(18)14-7-9-2-1-5-21(9,19)20/h8-11H,1-7H2,(H,14,18)(H,16,17)
InChIKeyVVQAANLGZGOPSZ-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.21
Rot. Bonds3

About 7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 81041647) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID81041647
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H20N2O5S/c16-12(17)10-6-8-3-4-11(10)15(8)13(18)14-7-9-2-1-5-21(9,19)20/h8-11H,1-7H2,(H,14,18)(H,16,17)
InChIKeyVVQAANLGZGOPSZ-UHFFFAOYSA-N
XLogP0.21
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 81041647) is 7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2C(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of 7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VVQAANLGZGOPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c16-12(17)10-6-8-3-4-11(10)15(8)13(18)14-7-9-2-1-5-21(9,19)20/h8-11H,1-7H2,(H,14,18)(H,16,17).
What are the key properties of 7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 81041647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).