ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate

C12H23NO2 — CID 63219741

IUPACethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate
SMILESCCOC(=O)CC(C)N1CCCC1(C)C
InChIInChI=1S/C12H23NO2/c1-5-15-11(14)9-10(2)13-8-6-7-12(13,3)4/h10H,5-9H2,1-4H3
InChIKeyVYHXVQOCDIFSKX-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.20
Rot. Bonds4

About ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate

ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate (PubChem CID 63219741) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate
PubChem CID63219741
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nameethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate
SMILESCCOC(=O)CC(C)N1CCCC1(C)C
InChIInChI=1S/C12H23NO2/c1-5-15-11(14)9-10(2)13-8-6-7-12(13,3)4/h10H,5-9H2,1-4H3
InChIKeyVYHXVQOCDIFSKX-UHFFFAOYSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate?
The IUPAC name of ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate (CID 63219741) is ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate.
What is the SMILES notation for ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate?
The canonical SMILES for ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate is CCOC(=O)CC(C)N1CCCC1(C)C.
What is the InChIKey of ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate?
The InChIKey is VYHXVQOCDIFSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-15-11(14)9-10(2)13-8-6-7-12(13,3)4/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate?
ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate has a molecular weight of 213.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate is sourced from PubChem (CID 63219741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).