tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate

C13H23NO6 — CID 57297236

IUPACtert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@@H](O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-13(2,3)20-12(18)14-7-8(15)5-9(14)10(16)6-11(17)19-4/h8-10,15-16H,5-7H2,1-4H3/t8-,9+,10-/m1/s1
InChIKeyGXKIYUKUQUPJEY-KXUCPTDWSA-N
MW289.33 g/mol
LogP0.28
Rot. Bonds3

About tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 57297236) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID57297236
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@@H](O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-13(2,3)20-12(18)14-7-8(15)5-9(14)10(16)6-11(17)19-4/h8-10,15-16H,5-7H2,1-4H3/t8-,9+,10-/m1/s1
InChIKeyGXKIYUKUQUPJEY-KXUCPTDWSA-N
XLogP0.28
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate (CID 57297236) is tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate is COC(=O)C[C@@H](O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is GXKIYUKUQUPJEY-KXUCPTDWSA-N. The full InChI is InChI=1S/C13H23NO6/c1-13(2,3)20-12(18)14-7-8(15)5-9(14)10(16)6-11(17)19-4/h8-10,15-16H,5-7H2,1-4H3/t8-,9+,10-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57297236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).