1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate

C12H21NO5 — CID 15285127

IUPAC1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)C1O
InChIInChI=1S/C12H21NO5/c1-5-17-10(15)8-6-7-13(9(8)14)11(16)18-12(2,3)4/h8-9,14H,5-7H2,1-4H3
InChIKeyCFPMEYYFHWKGQY-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.12
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate (PubChem CID 15285127) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate
PubChem CID15285127
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)C1O
InChIInChI=1S/C12H21NO5/c1-5-17-10(15)8-6-7-13(9(8)14)11(16)18-12(2,3)4/h8-9,14H,5-7H2,1-4H3
InChIKeyCFPMEYYFHWKGQY-UHFFFAOYSA-N
XLogP1.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate (CID 15285127) is 1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate is CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C1O.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate?
The InChIKey is CFPMEYYFHWKGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-17-10(15)8-6-7-13(9(8)14)11(16)18-12(2,3)4/h8-9,14H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate has a molecular weight of 259.30 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 15285127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).