tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate

C13H19NO5 — CID 68769512

IUPACtert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)C=CC1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14-8-7-9(11(14)16)5-6-10(15)18-4/h5-6,9H,7-8H2,1-4H3
InChIKeyZWECFYVLGIUBLV-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.50
Rot. Bonds2

About tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 68769512) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID68769512
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Nametert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)C=CC1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14-8-7-9(11(14)16)5-6-10(15)18-4/h5-6,9H,7-8H2,1-4H3
InChIKeyZWECFYVLGIUBLV-UHFFFAOYSA-N
XLogP1.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate (CID 68769512) is tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate is COC(=O)C=CC1CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is ZWECFYVLGIUBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14-8-7-9(11(14)16)5-6-10(15)18-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methoxy-3-oxoprop-1-enyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 68769512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).