N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine

C12H20N2O3S — CID 79145858

IUPACN-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ncoc1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O3S/c1-12(2,3)14-6-10-11(17-8-13-10)9-4-5-18(15,16)7-9/h8-9,14H,4-7H2,1-3H3
InChIKeyXFAXEDQGVLMDPH-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.46
Rot. Bonds3

About N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 79145858) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID79145858
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameN-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ncoc1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O3S/c1-12(2,3)14-6-10-11(17-8-13-10)9-4-5-18(15,16)7-9/h8-9,14H,4-7H2,1-3H3
InChIKeyXFAXEDQGVLMDPH-UHFFFAOYSA-N
XLogP1.46
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine (CID 79145858) is N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ncoc1C1CCS(=O)(=O)C1.
What is the InChIKey of N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is XFAXEDQGVLMDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-12(2,3)14-6-10-11(17-8-13-10)9-4-5-18(15,16)7-9/h8-9,14H,4-7H2,1-3H3.
What are the key properties of N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 272.37 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 79145858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).