N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide

C12H20N2O4S — CID 66213275

IUPACN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide
SMILESNC1C2CCCOC2C1NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S/c13-9-8-2-1-4-18-11(8)10(9)14-12(15)7-3-5-19(16,17)6-7/h7-11H,1-6,13H2,(H,14,15)
InChIKeyCUCVPNASIPUHCP-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.96
Rot. Bonds2

About N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide

N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 66213275) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID66213275
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide
SMILESNC1C2CCCOC2C1NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S/c13-9-8-2-1-4-18-11(8)10(9)14-12(15)7-3-5-19(16,17)6-7/h7-11H,1-6,13H2,(H,14,15)
InChIKeyCUCVPNASIPUHCP-UHFFFAOYSA-N
XLogP-0.96
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)oxolane-2-carboxamide
CID 66212695
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)cyclooctanecarboxamide
CID 66195942
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 66210767
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-cyclobutylacetamide
CID 103165028
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-cyclopentylacetamide
CID 66211728
N-(4-hydroxycyclohexyl)-1,1-dioxothiolane-3-carboxamide
CID 43392962
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyclopentylpropanamide
CID 66213463
N-(2-aminocycloheptyl)-1,1-dioxothiolane-3-carboxamide
CID 63257894
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-propylpentanamide
CID 82987244
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-methylsulfonylpropanamide
CID 113422273
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)pyrazine-2-carboxamide
CID 66211143
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-methylpentanamide
CID 66211720

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide (CID 66213275) is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide is NC1C2CCCOC2C1NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is CUCVPNASIPUHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c13-9-8-2-1-4-18-11(8)10(9)14-12(15)7-3-5-19(16,17)6-7/h7-11H,1-6,13H2,(H,14,15).
What are the key properties of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide?
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 288.37 g/mol, XLogP of -0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 66213275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).