tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate

C11H19NO4 — CID 11183798

IUPACtert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CC(=O)N[C@@H]1CO
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)5-7-4-9(14)12-8(7)6-13/h7-8,13H,4-6H2,1-3H3,(H,12,14)/t7-,8-/m1/s1
InChIKeyRLGRKADJKDKJAF-HTQZYQBOSA-N
MW229.28 g/mol
LogP0.22
Rot. Bonds3

About tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate

tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate (PubChem CID 11183798) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate
PubChem CID11183798
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CC(=O)N[C@@H]1CO
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)5-7-4-9(14)12-8(7)6-13/h7-8,13H,4-6H2,1-3H3,(H,12,14)/t7-,8-/m1/s1
InChIKeyRLGRKADJKDKJAF-HTQZYQBOSA-N
XLogP0.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate (CID 11183798) is tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate is CC(C)(C)OC(=O)C[C@H]1CC(=O)N[C@@H]1CO.
What is the InChIKey of tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate?
The InChIKey is RLGRKADJKDKJAF-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)5-7-4-9(14)12-8(7)6-13/h7-8,13H,4-6H2,1-3H3,(H,12,14)/t7-,8-/m1/s1.
What are the key properties of tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate?
tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate has a molecular weight of 229.28 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 11183798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).