methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate

C9H17NO2 — CID 131560848

IUPACmethyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate
SMILESCOC(=O)CC1CNC(C)(C)C1
InChIInChI=1S/C9H17NO2/c1-9(2)5-7(6-10-9)4-8(11)12-3/h7,10H,4-6H2,1-3H3
InChIKeyWOESJWFDJOTIPM-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.94
Rot. Bonds2

About methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate

methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate (PubChem CID 131560848) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate
PubChem CID131560848
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate
SMILESCOC(=O)CC1CNC(C)(C)C1
InChIInChI=1S/C9H17NO2/c1-9(2)5-7(6-10-9)4-8(11)12-3/h7,10H,4-6H2,1-3H3
InChIKeyWOESJWFDJOTIPM-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate?
The IUPAC name of methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate (CID 131560848) is methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate.
What is the SMILES notation for methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate?
The canonical SMILES for methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate is COC(=O)CC1CNC(C)(C)C1.
What is the InChIKey of methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate?
The InChIKey is WOESJWFDJOTIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2)5-7(6-10-9)4-8(11)12-3/h7,10H,4-6H2,1-3H3.
What are the key properties of methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate?
methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate has a molecular weight of 171.24 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate is sourced from PubChem (CID 131560848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).