3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate

C13H23NO4 — CID 57036114

IUPAC3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C13H23NO4/c1-5-17-11(15)10(14-8-6-7-9-14)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyPNAOESCCPPEMHX-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.36
Rot. Bonds4

About 3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate

3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate (PubChem CID 57036114) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate
PubChem CID57036114
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C13H23NO4/c1-5-17-11(15)10(14-8-6-7-9-14)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyPNAOESCCPPEMHX-UHFFFAOYSA-N
XLogP1.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.36
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 3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate (CID 57036114) is 3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate is CCOC(=O)C(C(=O)OC(C)(C)C)N1CCCC1.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate?
The InChIKey is PNAOESCCPPEMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-17-11(15)10(14-8-6-7-9-14)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate?
3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate has a molecular weight of 257.33 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-pyrrolidin-1-ylpropanedioate is sourced from PubChem (CID 57036114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).