(3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone

C13H17NO3 — CID 113358548

IUPAC(3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CC(C)N(C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C13H17NO3/c1-8-5-9(2)14(7-8)13(17)10-3-4-11(15)12(16)6-10/h3-4,6,8-9,15-16H,5,7H2,1-2H3
InChIKeyVTZPDTMUNGIUNX-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.97
Rot. Bonds1

About (3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone

(3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone (PubChem CID 113358548) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
PubChem CID113358548
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CC(C)N(C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C13H17NO3/c1-8-5-9(2)14(7-8)13(17)10-3-4-11(15)12(16)6-10/h3-4,6,8-9,15-16H,5,7H2,1-2H3
InChIKeyVTZPDTMUNGIUNX-UHFFFAOYSA-N
XLogP1.97
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.97
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

(3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 103957022
[5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107728737
(2,4-dimethylpiperidin-1-yl)-(3-hydroxy-4-methylphenyl)methanone
CID 62330190
(3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 103280777
(3,5-dimethylpiperidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951623
(4-amino-3-hydroxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 113228287
[3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone
CID 98086105
1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid
CID 107728109
1-[1-(3-acetylbenzoyl)-4-methylpyrrolidin-2-yl]ethanone
CID 123172965
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727567
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729118
(3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 107728447

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone (CID 113358548) is (3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone is CC1CC(C)N(C(=O)c2ccc(O)c(O)c2)C1.
What is the InChIKey of (3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is VTZPDTMUNGIUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-5-9(2)14(7-8)13(17)10-3-4-11(15)12(16)6-10/h3-4,6,8-9,15-16H,5,7H2,1-2H3.
What are the key properties of (3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone?
(3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 235.28 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 113358548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).