N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide

C13H22N2O5S — CID 108959841

IUPACN-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
SMILESCC(C)(C(=O)NC1CCS(=O)(=O)C1)C(=O)N1CCOCC1
InChIInChI=1S/C13H22N2O5S/c1-13(2,12(17)15-4-6-20-7-5-15)11(16)14-10-3-8-21(18,19)9-10/h10H,3-9H2,1-2H3,(H,14,16)
InChIKeyPPXYFEHSAXEVCC-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.83
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide

N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide (PubChem CID 108959841) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
PubChem CID108959841
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
SMILESCC(C)(C(=O)NC1CCS(=O)(=O)C1)C(=O)N1CCOCC1
InChIInChI=1S/C13H22N2O5S/c1-13(2,12(17)15-4-6-20-7-5-15)11(16)14-10-3-8-21(18,19)9-10/h10H,3-9H2,1-2H3,(H,14,16)
InChIKeyPPXYFEHSAXEVCC-UHFFFAOYSA-N
XLogP-0.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961203
N-(1,1-dioxothiolan-3-yl)-2-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 109133302
N-(1,1-dioxothiolan-3-yl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105920
N-(1,1-dioxothiolan-3-yl)-2-[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]acetamide
CID 51087063
N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108964695
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
N-(1,1-dioxothiolan-3-yl)-5-(morpholine-4-carbonyl)pyridine-3-carboxamide
CID 109103755
N-(1,1-dioxothiolan-3-yl)-2-(2-morpholin-4-ylethylamino)acetamide
CID 108994771
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide (CID 108959841) is N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide is CC(C)(C(=O)NC1CCS(=O)(=O)C1)C(=O)N1CCOCC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide?
The InChIKey is PPXYFEHSAXEVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-13(2,12(17)15-4-6-20-7-5-15)11(16)14-10-3-8-21(18,19)9-10/h10H,3-9H2,1-2H3,(H,14,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide?
N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide has a molecular weight of 318.40 g/mol, XLogP of -0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide is sourced from PubChem (CID 108959841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).