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

C19H21F6NO3 — CID 169255893

IUPAC[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
SMILESO=C(OC[C@@]12CCCN1[C@H](COC(C(F)(F)F)C(F)(F)F)CC2)c1ccccc1
InChIInChI=1S/C19H21F6NO3/c20-18(21,22)16(19(23,24)25)28-11-14-7-9-17(8-4-10-26(14)17)12-29-15(27)13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2/t14-,17-/m0/s1
InChIKeyYURVRYZDRFUUDO-YOEHRIQHSA-N
MW425.37 g/mol
LogP4.35
Rot. Bonds6

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

[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate (PubChem CID 169255893) has the molecular formula C19H21F6NO3 and a molecular weight of 425.37 g/mol. Its IUPAC name is [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
PubChem CID169255893
Molecular FormulaC19H21F6NO3
Molecular Weight425.37 g/mol
Exact Mass425.14
IUPAC Name[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
SMILESO=C(OC[C@@]12CCCN1[C@H](COC(C(F)(F)F)C(F)(F)F)CC2)c1ccccc1
InChIInChI=1S/C19H21F6NO3/c20-18(21,22)16(19(23,24)25)28-11-14-7-9-17(8-4-10-26(14)17)12-29-15(27)13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2/t14-,17-/m0/s1
InChIKeyYURVRYZDRFUUDO-YOEHRIQHSA-N
XLogP4.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The IUPAC name of [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate (CID 169255893) is [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate.
What is the SMILES notation for [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The canonical SMILES for [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate is O=C(OC[C@@]12CCCN1[C@H](COC(C(F)(F)F)C(F)(F)F)CC2)c1ccccc1.
What is the InChIKey of [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The InChIKey is YURVRYZDRFUUDO-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H21F6NO3/c20-18(21,22)16(19(23,24)25)28-11-14-7-9-17(8-4-10-26(14)17)12-29-15(27)13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2/t14-,17-/m0/s1.
What are the key properties of [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate has a molecular weight of 425.37 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate is sourced from PubChem (CID 169255893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).