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

C15H18FNO2 — CID 170423418

IUPAC[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
SMILESO=C(OC[C@@]12CCCN1C[C@@H](F)C2)c1ccccc1
InChIInChI=1S/C15H18FNO2/c16-13-9-15(7-4-8-17(15)10-13)11-19-14(18)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2/t13-,15-/m0/s1
InChIKeyPAVLWTZKJFTIPA-ZFWWWQNUSA-N
MW263.31 g/mol
LogP2.42
Rot. Bonds3

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

[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate (PubChem CID 170423418) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is [(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
PubChem CID170423418
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
SMILESO=C(OC[C@@]12CCCN1C[C@@H](F)C2)c1ccccc1
InChIInChI=1S/C15H18FNO2/c16-13-9-15(7-4-8-17(15)10-13)11-19-14(18)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2/t13-,15-/m0/s1
InChIKeyPAVLWTZKJFTIPA-ZFWWWQNUSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The IUPAC name of [(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate (CID 170423418) is [(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate.
What is the SMILES notation for [(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The canonical SMILES for [(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate is O=C(OC[C@@]12CCCN1C[C@@H](F)C2)c1ccccc1.
What is the InChIKey of [(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The InChIKey is PAVLWTZKJFTIPA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H18FNO2/c16-13-9-15(7-4-8-17(15)10-13)11-19-14(18)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2/t13-,15-/m0/s1.
What are the key properties of [(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate has a molecular weight of 263.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate is sourced from PubChem (CID 170423418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).