ethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate

C12H18F3NO2 — CID 170003876

IUPACethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate
SMILESCCOC(=O)C(F)(F)C[C@@]12CCCN1CC(F)C2
InChIInChI=1S/C12H18F3NO2/c1-2-18-10(17)12(14,15)8-11-4-3-5-16(11)7-9(13)6-11/h9H,2-8H2,1H3/t9?,11-/m0/s1
InChIKeyZWIWWSAOFIZXDY-UMJHXOGRSA-N
MW265.27 g/mol
LogP2.15
Rot. Bonds4

About ethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate

ethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate (PubChem CID 170003876) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate
PubChem CID170003876
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Nameethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate
SMILESCCOC(=O)C(F)(F)C[C@@]12CCCN1CC(F)C2
InChIInChI=1S/C12H18F3NO2/c1-2-18-10(17)12(14,15)8-11-4-3-5-16(11)7-9(13)6-11/h9H,2-8H2,1H3/t9?,11-/m0/s1
InChIKeyZWIWWSAOFIZXDY-UMJHXOGRSA-N
XLogP2.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate (CID 170003876) is ethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate is CCOC(=O)C(F)(F)C[C@@]12CCCN1CC(F)C2.
What is the InChIKey of ethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate?
The InChIKey is ZWIWWSAOFIZXDY-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H18F3NO2/c1-2-18-10(17)12(14,15)8-11-4-3-5-16(11)7-9(13)6-11/h9H,2-8H2,1H3/t9?,11-/m0/s1.
What are the key properties of ethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate?
ethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate has a molecular weight of 265.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate is sourced from PubChem (CID 170003876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).