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

C16H20FNO2 — CID 176890173

IUPAC[(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
SMILESO=C(OC[C@@]12CCCN1[C@@H](CF)CC2)c1ccccc1
InChIInChI=1S/C16H20FNO2/c17-11-14-7-9-16(8-4-10-18(14)16)12-20-15(19)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-,16+/m1/s1
InChIKeyKJYGSRKTUIPTSR-ZBFHGGJFSA-N
MW277.34 g/mol
LogP2.81
Rot. Bonds4

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

[(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate (PubChem CID 176890173) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is [(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
PubChem CID176890173
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name[(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
SMILESO=C(OC[C@@]12CCCN1[C@@H](CF)CC2)c1ccccc1
InChIInChI=1S/C16H20FNO2/c17-11-14-7-9-16(8-4-10-18(14)16)12-20-15(19)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-,16+/m1/s1
InChIKeyKJYGSRKTUIPTSR-ZBFHGGJFSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The IUPAC name of [(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate (CID 176890173) is [(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate.
What is the SMILES notation for [(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The canonical SMILES for [(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate is O=C(OC[C@@]12CCCN1[C@@H](CF)CC2)c1ccccc1.
What is the InChIKey of [(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The InChIKey is KJYGSRKTUIPTSR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-11-14-7-9-16(8-4-10-18(14)16)12-20-15(19)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-,16+/m1/s1.
What are the key properties of [(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
[(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate has a molecular weight of 277.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate is sourced from PubChem (CID 176890173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).