1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone

C21H20F3NO4 — CID 59492493

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
SMILESO=C(COc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2)N1CCC[C@H]1CO
InChIInChI=1S/C21H20F3NO4/c22-21(23,24)20(28)17-6-2-1-5-15(17)16-8-7-14(10-18(16)20)29-12-19(27)25-9-3-4-13(25)11-26/h1-2,5-8,10,13,26,28H,3-4,9,11-12H2/t13-,20?/m0/s1
InChIKeyOKLFYTBLIURGGP-SZQRVLIRSA-N
MW407.39 g/mol
LogP2.83
Rot. Bonds4

About 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone (PubChem CID 59492493) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
PubChem CID59492493
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
SMILESO=C(COc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2)N1CCC[C@H]1CO
InChIInChI=1S/C21H20F3NO4/c22-21(23,24)20(28)17-6-2-1-5-15(17)16-8-7-14(10-18(16)20)29-12-19(27)25-9-3-4-13(25)11-26/h1-2,5-8,10,13,26,28H,3-4,9,11-12H2/t13-,20?/m0/s1
InChIKeyOKLFYTBLIURGGP-SZQRVLIRSA-N
XLogP2.83
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone (CID 59492493) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone is O=C(COc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?
The InChIKey is OKLFYTBLIURGGP-SZQRVLIRSA-N. The full InChI is InChI=1S/C21H20F3NO4/c22-21(23,24)20(28)17-6-2-1-5-15(17)16-8-7-14(10-18(16)20)29-12-19(27)25-9-3-4-13(25)11-26/h1-2,5-8,10,13,26,28H,3-4,9,11-12H2/t13-,20?/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone has a molecular weight of 407.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyethanone is sourced from PubChem (CID 59492493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).