tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

C14H23NO5 — CID 24730278

IUPACtert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)8-11(16)10-6-7-15(9-10)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
InChIKeyXJQOTLQCHLIYFO-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.77
Rot. Bonds4

About tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (PubChem CID 24730278) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
PubChem CID24730278
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nametert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)8-11(16)10-6-7-15(9-10)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
InChIKeyXJQOTLQCHLIYFO-UHFFFAOYSA-N
XLogP1.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (CID 24730278) is tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is CCOC(=O)CC(=O)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The InChIKey is XJQOTLQCHLIYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-5-19-12(17)8-11(16)10-6-7-15(9-10)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 24730278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).