tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate

C11H21NO3 — CID 11171932

IUPACtert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC[C@H]1CO
InChIInChI=1S/C11H21NO3/c1-11(2,3)15-10(14)7-12-6-4-5-9(12)8-13/h9,13H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyHWVUOJMIZOHBJG-VIFPVBQESA-N
MW215.29 g/mol
LogP0.78
Rot. Bonds3

About tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate

tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate (PubChem CID 11171932) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate
PubChem CID11171932
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nametert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC[C@H]1CO
InChIInChI=1S/C11H21NO3/c1-11(2,3)15-10(14)7-12-6-4-5-9(12)8-13/h9,13H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyHWVUOJMIZOHBJG-VIFPVBQESA-N
XLogP0.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate (CID 11171932) is tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC[C@H]1CO.
What is the InChIKey of tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate?
The InChIKey is HWVUOJMIZOHBJG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)7-12-6-4-5-9(12)8-13/h9,13H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate?
tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate has a molecular weight of 215.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate is sourced from PubChem (CID 11171932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).