1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate

C14H25NO5 — CID 58289606

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)[C@@H](CCO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-9-8-11(12(17)19-5)15(10(9)6-7-16)13(18)20-14(2,3)4/h9-11,16H,6-8H2,1-5H3/t9-,10-,11+/m1/s1
InChIKeyGNVJZAWCZNSRRG-MXWKQRLJSA-N
MW287.36 g/mol
LogP1.56
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 58289606) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate
PubChem CID58289606
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)[C@@H](CCO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-9-8-11(12(17)19-5)15(10(9)6-7-16)13(18)20-14(2,3)4/h9-11,16H,6-8H2,1-5H3/t9-,10-,11+/m1/s1
InChIKeyGNVJZAWCZNSRRG-MXWKQRLJSA-N
XLogP1.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-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,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate (CID 58289606) is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](C)[C@@H](CCO)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is GNVJZAWCZNSRRG-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H25NO5/c1-9-8-11(12(17)19-5)15(10(9)6-7-16)13(18)20-14(2,3)4/h9-11,16H,6-8H2,1-5H3/t9-,10-,11+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.56, 3 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,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58289606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).