1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate

C14H25NO5 — CID 90048554

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCC(CCO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-5-19-12(17)11-7-6-10(8-9-16)15(11)13(18)20-14(2,3)4/h10-11,16H,5-9H2,1-4H3/t10?,11-/m0/s1
InChIKeyIXAGPEQLFOQOFT-DTIOYNMSSA-N
MW287.36 g/mol
LogP1.70
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 90048554) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID90048554
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCC(CCO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-5-19-12(17)11-7-6-10(8-9-16)15(11)13(18)20-14(2,3)4/h10-11,16H,5-9H2,1-4H3/t10?,11-/m0/s1
InChIKeyIXAGPEQLFOQOFT-DTIOYNMSSA-N
XLogP1.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.70
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 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate (CID 90048554) is 1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CCC(CCO)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is IXAGPEQLFOQOFT-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H25NO5/c1-5-19-12(17)11-7-6-10(8-9-16)15(11)13(18)20-14(2,3)4/h10-11,16H,5-9H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90048554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).