(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone

C12H12F3NO4 — CID 106671585

IUPAC(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CC(O)C(O)C1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)20-8-3-1-7(2-4-8)11(19)16-5-9(17)10(18)6-16/h1-4,9-10,17-18H,5-6H2
InChIKeyPGRWLWCCHWTZEP-UHFFFAOYSA-N
MW291.23 g/mol
LogP0.76
Rot. Bonds2

About (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone

(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 106671585) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID106671585
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CC(O)C(O)C1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)20-8-3-1-7(2-4-8)11(19)16-5-9(17)10(18)6-16/h1-4,9-10,17-18H,5-6H2
InChIKeyPGRWLWCCHWTZEP-UHFFFAOYSA-N
XLogP0.76
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401
4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione
CID 66084388
(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119579326
(3-aminopiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119380259
(2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid
CID 138665349
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124575485
(3-amino-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629082
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
[4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251486
[2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 116629329

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone (CID 106671585) is (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CC(O)C(O)C1.
What is the InChIKey of (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is PGRWLWCCHWTZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)20-8-3-1-7(2-4-8)11(19)16-5-9(17)10(18)6-16/h1-4,9-10,17-18H,5-6H2.
What are the key properties of (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone?
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 291.23 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 106671585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).