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

C9H15F2NO2 — CID 122416809

IUPACethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate
SMILESCCOC(=O)CCC1CC(F)(F)CN1
InChIInChI=1S/C9H15F2NO2/c1-2-14-8(13)4-3-7-5-9(10,11)6-12-7/h7,12H,2-6H2,1H3
InChIKeyXPTOXQCLINILEH-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.33
Rot. Bonds4

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

ethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate (PubChem CID 122416809) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is ethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate
PubChem CID122416809
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Nameethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate
SMILESCCOC(=O)CCC1CC(F)(F)CN1
InChIInChI=1S/C9H15F2NO2/c1-2-14-8(13)4-3-7-5-9(10,11)6-12-7/h7,12H,2-6H2,1H3
InChIKeyXPTOXQCLINILEH-UHFFFAOYSA-N
XLogP1.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(5-oxopyrrolidin-2-yl)propanoate
CID 558761
(S)-3-(4,4-Difluoropyrrolidin-2-yl)propanoic acid
CID 118102737
(R)-3-(4,4-Difluoropyrrolidin-2-yl)propanoic acid
CID 118102818
3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoic acid
CID 121483184
Ethyl 3-(4,4-difluoropyrrolidin-2-yl)butanoate
CID 122416806
Ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate
CID 144847329
ethyl 3-[(4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate
CID 153380859
ethyl 3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-oxopropanoate
CID 156505729
Ethyl (R)-3-(4,4-difluoropyrrolidin-2-yl)propanoate
CID 167228980
Ethyl 3-((2R,4R)-4-fluoropyrrolidin-2-yl)propanoate
CID 167229550
Ethyl 3-((2R,4S)-4-fluoropyrrolidin-2-yl)propanoate
CID 172140275
(2,2,2-trifluoroacetyl) 2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate
CID 175308593

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate?
The IUPAC name of ethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate (CID 122416809) is ethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate?
The canonical SMILES for ethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate is CCOC(=O)CCC1CC(F)(F)CN1.
What is the InChIKey of ethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate?
The InChIKey is XPTOXQCLINILEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-2-14-8(13)4-3-7-5-9(10,11)6-12-7/h7,12H,2-6H2,1H3.
What are the key properties of ethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate?
ethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate has a molecular weight of 207.22 g/mol, XLogP of 1.33, 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)propanoate is sourced from PubChem (CID 122416809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).