tert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate

C13H23NO4 — CID 15384752

IUPACtert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-17-11(15)8-10-6-7-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyPIDOQUSXCYDMQD-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.20
Rot. Bonds3

About tert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 15384752) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID15384752
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-17-11(15)8-10-6-7-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyPIDOQUSXCYDMQD-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 15384752) is tert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate is CCOC(=O)CC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is PIDOQUSXCYDMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-17-11(15)8-10-6-7-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 15384752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).