tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate

C12H23NO4S — CID 103242608

IUPACtert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-12(2,3)17-11(14)4-6-13-8-10-5-7-18(15,16)9-10/h10,13H,4-9H2,1-3H3
InChIKeyZQOQJPWCYUEVGI-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.74
Rot. Bonds5

About tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate

tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate (PubChem CID 103242608) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate
PubChem CID103242608
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Nametert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-12(2,3)17-11(14)4-6-13-8-10-5-7-18(15,16)9-10/h10,13H,4-9H2,1-3H3
InChIKeyZQOQJPWCYUEVGI-UHFFFAOYSA-N
XLogP0.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate?
The IUPAC name of tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate (CID 103242608) is tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate is CC(C)(C)OC(=O)CCNCC1CCS(=O)(=O)C1.
What is the InChIKey of tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate?
The InChIKey is ZQOQJPWCYUEVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-12(2,3)17-11(14)4-6-13-8-10-5-7-18(15,16)9-10/h10,13H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate?
tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate has a molecular weight of 277.39 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate is sourced from PubChem (CID 103242608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).