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

C19H24F3NO3 — CID 170367928

IUPAC[(3S,8S)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
SMILESCC(OC[C@@H]1CC[C@]2(COC(=O)c3ccccc3)CCCN12)C(F)(F)F
InChIInChI=1S/C19H24F3NO3/c1-14(19(20,21)22)25-12-16-8-10-18(9-5-11-23(16)18)13-26-17(24)15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-13H2,1H3/t14?,16-,18-/m0/s1
InChIKeyBPJUSDPYNWFLQU-CMTKHDEESA-N
MW371.40 g/mol
LogP3.81
Rot. Bonds6

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

[(3S,8S)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate (PubChem CID 170367928) has the molecular formula C19H24F3NO3 and a molecular weight of 371.40 g/mol. Its IUPAC name is [(3S,8S)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,8S)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
PubChem CID170367928
Molecular FormulaC19H24F3NO3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name[(3S,8S)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
SMILESCC(OC[C@@H]1CC[C@]2(COC(=O)c3ccccc3)CCCN12)C(F)(F)F
InChIInChI=1S/C19H24F3NO3/c1-14(19(20,21)22)25-12-16-8-10-18(9-5-11-23(16)18)13-26-17(24)15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-13H2,1H3/t14?,16-,18-/m0/s1
InChIKeyBPJUSDPYNWFLQU-CMTKHDEESA-N
XLogP3.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The IUPAC name of [(3S,8S)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate (CID 170367928) is [(3S,8S)-3-(1,1,1-trifluoropropan-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-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The canonical SMILES for [(3S,8S)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate is CC(OC[C@@H]1CC[C@]2(COC(=O)c3ccccc3)CCCN12)C(F)(F)F.
What is the InChIKey of [(3S,8S)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
The InChIKey is BPJUSDPYNWFLQU-CMTKHDEESA-N. The full InChI is InChI=1S/C19H24F3NO3/c1-14(19(20,21)22)25-12-16-8-10-18(9-5-11-23(16)18)13-26-17(24)15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-13H2,1H3/t14?,16-,18-/m0/s1.
What are the key properties of [(3S,8S)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate?
[(3S,8S)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate has a molecular weight of 371.40 g/mol, XLogP of 3.81, 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-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate is sourced from PubChem (CID 170367928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).