diethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate

C17H25N3O6 — CID 20610269

IUPACdiethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(C2CCCN2)no1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H25N3O6/c1-4-24-15(22)17(19-11(3)21,16(23)25-5-2)10-12-9-14(20-26-12)13-7-6-8-18-13/h9,13,18H,4-8,10H2,1-3H3,(H,19,21)
InChIKeyHWQGEQMAWXKDIX-UHFFFAOYSA-N
MW367.40 g/mol
LogP0.64
Rot. Bonds8

About diethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate

diethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate (PubChem CID 20610269) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate
PubChem CID20610269
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Namediethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(C2CCCN2)no1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H25N3O6/c1-4-24-15(22)17(19-11(3)21,16(23)25-5-2)10-12-9-14(20-26-12)13-7-6-8-18-13/h9,13,18H,4-8,10H2,1-3H3,(H,19,21)
InChIKeyHWQGEQMAWXKDIX-UHFFFAOYSA-N
XLogP0.64
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 diethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate (CID 20610269) is diethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate is CCOC(=O)C(Cc1cc(C2CCCN2)no1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate?
The InChIKey is HWQGEQMAWXKDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-4-24-15(22)17(19-11(3)21,16(23)25-5-2)10-12-9-14(20-26-12)13-7-6-8-18-13/h9,13,18H,4-8,10H2,1-3H3,(H,19,21).
What are the key properties of diethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate?
diethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate has a molecular weight of 367.40 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propanedioate is sourced from PubChem (CID 20610269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).