ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate

C10H17F2NO2 — CID 122416806

IUPACethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate
SMILESCCOC(=O)CC(C)C1CC(F)(F)CN1
InChIInChI=1S/C10H17F2NO2/c1-3-15-9(14)4-7(2)8-5-10(11,12)6-13-8/h7-8,13H,3-6H2,1-2H3
InChIKeyPWUSFTFEJYINHI-UHFFFAOYSA-N
MW221.25 g/mol
LogP1.57
Rot. Bonds4

About ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate

ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate (PubChem CID 122416806) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate
PubChem CID122416806
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Nameethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate
SMILESCCOC(=O)CC(C)C1CC(F)(F)CN1
InChIInChI=1S/C10H17F2NO2/c1-3-15-9(14)4-7(2)8-5-10(11,12)6-13-8/h7-8,13H,3-6H2,1-2H3
InChIKeyPWUSFTFEJYINHI-UHFFFAOYSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate?
The IUPAC name of ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate (CID 122416806) is ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate.
What is the SMILES notation for ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate?
The canonical SMILES for ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate is CCOC(=O)CC(C)C1CC(F)(F)CN1.
What is the InChIKey of ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate?
The InChIKey is PWUSFTFEJYINHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-3-15-9(14)4-7(2)8-5-10(11,12)6-13-8/h7-8,13H,3-6H2,1-2H3.
What are the key properties of ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate?
ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate has a molecular weight of 221.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate is sourced from PubChem (CID 122416806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).