1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate

C13H23NO5 — CID 118184058

IUPAC1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C13H23NO5/c1-6-8-9(15)7-14(10(8)11(16)18-5)12(17)19-13(2,3)4/h8-10,15H,6-7H2,1-5H3/t8-,9+,10+/m1/s1
InChIKeyBLEWBQNXGZOABO-UTLUCORTSA-N
MW273.33 g/mol
LogP1.17
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 118184058) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID118184058
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C13H23NO5/c1-6-8-9(15)7-14(10(8)11(16)18-5)12(17)19-13(2,3)4/h8-10,15H,6-7H2,1-5H3/t8-,9+,10+/m1/s1
InChIKeyBLEWBQNXGZOABO-UTLUCORTSA-N
XLogP1.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 118184058) is 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate is CC[C@H]1[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@@H]1O.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is BLEWBQNXGZOABO-UTLUCORTSA-N. The full InChI is InChI=1S/C13H23NO5/c1-6-8-9(15)7-14(10(8)11(16)18-5)12(17)19-13(2,3)4/h8-10,15H,6-7H2,1-5H3/t8-,9+,10+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.17, 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 2-O-methyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118184058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).