ethyl 3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate

C9H15F2NO2 — CID 167228980

IUPACethyl 3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1CC(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/t7-/m1/s1
InChIKeyXPTOXQCLINILEH-SSDOTTSWSA-N
MW207.22 g/mol
LogP1.33
Rot. Bonds4

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

ethyl 3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate (PubChem CID 167228980) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is ethyl 3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate
PubChem CID167228980
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Nameethyl 3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1CC(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/t7-/m1/s1
InChIKeyXPTOXQCLINILEH-SSDOTTSWSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate (CID 167228980) is ethyl 3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate is CCOC(=O)CC[C@@H]1CC(F)(F)CN1.
What is the InChIKey of ethyl 3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate?
The InChIKey is XPTOXQCLINILEH-SSDOTTSWSA-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/t7-/m1/s1.
What are the key properties of ethyl 3-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate?
ethyl 3-[(2R)-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-[(2R)-4,4-difluoropyrrolidin-2-yl]propanoate is sourced from PubChem (CID 167228980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).