[3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone

C18H17F2NO3 — CID 122139592

IUPAC[3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
SMILESO=C(c1cccc(O)c1O)N1CCC(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H17F2NO3/c19-14-5-4-11(9-15(14)20)8-12-6-7-21(10-12)18(24)13-2-1-3-16(22)17(13)23/h1-5,9,12,22-23H,6-8,10H2
InChIKeyWXSIBXKZVNPDKK-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.08
Rot. Bonds3

About [3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone

[3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone (PubChem CID 122139592) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is [3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
PubChem CID122139592
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name[3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
SMILESO=C(c1cccc(O)c1O)N1CCC(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H17F2NO3/c19-14-5-4-11(9-15(14)20)8-12-6-7-21(10-12)18(24)13-2-1-3-16(22)17(13)23/h1-5,9,12,22-23H,6-8,10H2
InChIKeyWXSIBXKZVNPDKK-UHFFFAOYSA-N
XLogP3.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114802128
(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114344445
trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 166239722
3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 122065991
1-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-hydroxyethanone
CID 122138939
(2,6-dimethoxyphenyl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166618521
[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 166618895
(2,3-dihydroxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 114344142
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 166615901
[3-(dimethylamino)phenyl]-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166619219
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 95545441

Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone?
The IUPAC name of [3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone (CID 122139592) is [3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone.
What is the SMILES notation for [3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone?
The canonical SMILES for [3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone is O=C(c1cccc(O)c1O)N1CCC(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of [3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone?
The InChIKey is WXSIBXKZVNPDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c19-14-5-4-11(9-15(14)20)8-12-6-7-21(10-12)18(24)13-2-1-3-16(22)17(13)23/h1-5,9,12,22-23H,6-8,10H2.
What are the key properties of [3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone?
[3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone has a molecular weight of 333.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone is sourced from PubChem (CID 122139592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).