1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide

C13H22N2O4S — CID 108977934

IUPAC1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
SMILESCC(C)(C)NC(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H22N2O4S/c1-12(2,3)15-11(17)13(5-6-13)10(16)14-9-4-7-20(18,19)8-9/h9H,4-8H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyHVAGXFPOBXETGZ-UHFFFAOYSA-N
MW302.40 g/mol
LogP-0.02
Rot. Bonds3

About 1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide

1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide (PubChem CID 108977934) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
PubChem CID108977934
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
SMILESCC(C)(C)NC(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H22N2O4S/c1-12(2,3)15-11(17)13(5-6-13)10(16)14-9-4-7-20(18,19)8-9/h9H,4-8H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyHVAGXFPOBXETGZ-UHFFFAOYSA-N
XLogP-0.02
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide (CID 108977934) is 1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide is CC(C)(C)NC(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide?
The InChIKey is HVAGXFPOBXETGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-12(2,3)15-11(17)13(5-6-13)10(16)14-9-4-7-20(18,19)8-9/h9H,4-8H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of 1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide?
1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide has a molecular weight of 302.40 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108977934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).