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

C13H17NO3 — CID 103892619

IUPAC(2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(O)cc2O)C1
InChIInChI=1S/C13H17NO3/c1-13(2)5-6-14(8-13)12(17)10-4-3-9(15)7-11(10)16/h3-4,7,15-16H,5-6,8H2,1-2H3
InChIKeyJSIWDNNJPBDJLT-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.97
Rot. Bonds1

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

(2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone (PubChem CID 103892619) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
PubChem CID103892619
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(O)cc2O)C1
InChIInChI=1S/C13H17NO3/c1-13(2)5-6-14(8-13)12(17)10-4-3-9(15)7-11(10)16/h3-4,7,15-16H,5-6,8H2,1-2H3
InChIKeyJSIWDNNJPBDJLT-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

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Related Compounds

(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103134
1-(2,4-dihydroxybenzoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151768
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406432
(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107723207
(2,4-dihydroxyphenyl)-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 103892687
(3,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 103956121
(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036772
(4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282816
1-(2-hydroxy-4-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146777
(3,3-diethylpyrrolidin-1-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 103830121
(2,4-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43416246
(2,4-dihydroxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104873383

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone (CID 103892619) is (2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone is CC1(C)CCN(C(=O)c2ccc(O)cc2O)C1.
What is the InChIKey of (2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is JSIWDNNJPBDJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2)5-6-14(8-13)12(17)10-4-3-9(15)7-11(10)16/h3-4,7,15-16H,5-6,8H2,1-2H3.
What are the key properties of (2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone?
(2,4-dihydroxyphenyl)-(3,3-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 (2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103892619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).