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

C13H21F2NO2 — CID 174086850

IUPACethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate
SMILESCCOC(=O)C(F)C[C@@]12CCCN1[C@@H](C)[C@H](F)C2
InChIInChI=1S/C13H21F2NO2/c1-3-18-12(17)11(15)8-13-5-4-6-16(13)9(2)10(14)7-13/h9-11H,3-8H2,1-2H3/t9-,10+,11?,13-/m0/s1
InChIKeySURDHDZBXFVVIE-LMSJBEHQSA-N
MW261.31 g/mol
LogP2.24
Rot. Bonds4

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

ethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate (PubChem CID 174086850) has the molecular formula C13H21F2NO2 and a molecular weight of 261.31 g/mol. Its IUPAC name is ethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate
PubChem CID174086850
Molecular FormulaC13H21F2NO2
Molecular Weight261.31 g/mol
Exact Mass261.15
IUPAC Nameethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate
SMILESCCOC(=O)C(F)C[C@@]12CCCN1[C@@H](C)[C@H](F)C2
InChIInChI=1S/C13H21F2NO2/c1-3-18-12(17)11(15)8-13-5-4-6-16(13)9(2)10(14)7-13/h9-11H,3-8H2,1-2H3/t9-,10+,11?,13-/m0/s1
InChIKeySURDHDZBXFVVIE-LMSJBEHQSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate?
The IUPAC name of ethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate (CID 174086850) is ethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate.
What is the SMILES notation for ethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate?
The canonical SMILES for ethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate is CCOC(=O)C(F)C[C@@]12CCCN1[C@@H](C)[C@H](F)C2.
What is the InChIKey of ethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate?
The InChIKey is SURDHDZBXFVVIE-LMSJBEHQSA-N. The full InChI is InChI=1S/C13H21F2NO2/c1-3-18-12(17)11(15)8-13-5-4-6-16(13)9(2)10(14)7-13/h9-11H,3-8H2,1-2H3/t9-,10+,11?,13-/m0/s1.
What are the key properties of ethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate?
ethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate has a molecular weight of 261.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-[(2R,3S,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]propanoate is sourced from PubChem (CID 174086850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).