2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone

C19H21NO3 — CID 124875886

IUPAC2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(CC(=O)N2CC[C@@H](c3ccc(O)cc3)C2)ccc1O
InChIInChI=1S/C19H21NO3/c1-13-10-14(2-7-18(13)22)11-19(23)20-9-8-16(12-20)15-3-5-17(21)6-4-15/h2-7,10,16,21-22H,8-9,11-12H2,1H3/t16-/m1/s1
InChIKeyKAODNYUCOIXKPF-MRXNPFEDSA-N
MW311.38 g/mol
LogP2.96
Rot. Bonds3

About 2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone

2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 124875886) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID124875886
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(CC(=O)N2CC[C@@H](c3ccc(O)cc3)C2)ccc1O
InChIInChI=1S/C19H21NO3/c1-13-10-14(2-7-18(13)22)11-19(23)20-9-8-16(12-20)15-3-5-17(21)6-4-15/h2-7,10,16,21-22H,8-9,11-12H2,1H3/t16-/m1/s1
InChIKeyKAODNYUCOIXKPF-MRXNPFEDSA-N
XLogP2.96
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxy-3-methylphenyl)-1-[(3R)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
CID 124875884
2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-phenylpyrrolidin-1-yl]ethanone
CID 124761216
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
CID 124761342
1-[(3R)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 124760656
2-(4-hydroxy-3-methoxyphenyl)-1-[(3R)-3-phenylpyrrolidin-1-yl]ethanone
CID 124725307
2-(3,4-dimethylphenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110766864
2-(4-hydroxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029330
2-(3,4-dimethylphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 60654838
2-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110465876
2-(3,4-dimethylphenyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509955
1-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 124998813
1-(4-amino-3-methylpiperidin-1-yl)-2-(4-hydroxyphenyl)ethanone
CID 79868676

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone (CID 124875886) is 2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone is Cc1cc(CC(=O)N2CC[C@@H](c3ccc(O)cc3)C2)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is KAODNYUCOIXKPF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-10-14(2-7-18(13)22)11-19(23)20-9-8-16(12-20)15-3-5-17(21)6-4-15/h2-7,10,16,21-22H,8-9,11-12H2,1H3/t16-/m1/s1.
What are the key properties of 2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone?
2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 311.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124875886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).