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

C11H21NO2 — CID 134905499

IUPACtert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate
SMILESCN1CCC[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO2/c1-11(2,3)14-10(13)8-9-6-5-7-12(9)4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeySMKKSDZTONKRHY-VIFPVBQESA-N
MW199.29 g/mol
LogP1.81
Rot. Bonds2

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

tert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate (PubChem CID 134905499) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate
PubChem CID134905499
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nametert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate
SMILESCN1CCC[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO2/c1-11(2,3)14-10(13)8-9-6-5-7-12(9)4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeySMKKSDZTONKRHY-VIFPVBQESA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate (CID 134905499) is tert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate is CN1CCC[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate?
The InChIKey is SMKKSDZTONKRHY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO2/c1-11(2,3)14-10(13)8-9-6-5-7-12(9)4/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate?
tert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate has a molecular weight of 199.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-1-methylpyrrolidin-2-yl]acetate is sourced from PubChem (CID 134905499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).