(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone

C11H10F3NO3 — CID 106671138

IUPAC(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CC(O)C(O)C1
InChIInChI=1S/C11H10F3NO3/c12-6-2-1-5(9(13)10(6)14)11(18)15-3-7(16)8(17)4-15/h1-2,7-8,16-17H,3-4H2
InChIKeyMZKOWRLRDNZZSU-UHFFFAOYSA-N
MW261.20 g/mol
LogP0.28
Rot. Bonds1

About (3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone

(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone (PubChem CID 106671138) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is (3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
PubChem CID106671138
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CC(O)C(O)C1
InChIInChI=1S/C11H10F3NO3/c12-6-2-1-5(9(13)10(6)14)11(18)15-3-7(16)8(17)4-15/h1-2,7-8,16-17H,3-4H2
InChIKeyMZKOWRLRDNZZSU-UHFFFAOYSA-N
XLogP0.28
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-4-methylpiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 103900375
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(2,3,4-trifluorophenyl)methanone
CID 79749496
(4-aminopiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119374876
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,3,4-trifluorophenyl)methanone
CID 102680084
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
(4-amino-2-fluorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666987
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362
[2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 81209075
1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide
CID 79749646
[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110667097
[4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113077273
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone (CID 106671138) is (3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for (3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for (3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)N1CC(O)C(O)C1.
What is the InChIKey of (3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone?
The InChIKey is MZKOWRLRDNZZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c12-6-2-1-5(9(13)10(6)14)11(18)15-3-7(16)8(17)4-15/h1-2,7-8,16-17H,3-4H2.
What are the key properties of (3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone?
(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone has a molecular weight of 261.20 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 106671138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).