3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one

C16H23NO3 — CID 77081008

IUPAC3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(O)C1CCN(C(=O)CCc2cccc(O)c2)C1
InChIInChI=1S/C16H23NO3/c1-16(2,20)13-8-9-17(11-13)15(19)7-6-12-4-3-5-14(18)10-12/h3-5,10,13,18,20H,6-9,11H2,1-2H3
InChIKeyBROIXUMAWNXTAS-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.94
Rot. Bonds4

About 3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one

3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 77081008) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID77081008
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(O)C1CCN(C(=O)CCc2cccc(O)c2)C1
InChIInChI=1S/C16H23NO3/c1-16(2,20)13-8-9-17(11-13)15(19)7-6-12-4-3-5-14(18)10-12/h3-5,10,13,18,20H,6-9,11H2,1-2H3
InChIKeyBROIXUMAWNXTAS-UHFFFAOYSA-N
XLogP1.94
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxyphenyl)-1-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 77079690
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 86782835
1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one
CID 167758609
2,2-dimethyl-N-[[(3R)-1-[3-(3-methylphenyl)propanoyl]piperidin-3-yl]methyl]propanamide
CID 95334060
3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119540605
3-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561954
1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 99929054
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
3-(3-aminophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 112623821
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621
N-[4-[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]acetamide
CID 166616269

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one (CID 77081008) is 3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one is CC(C)(O)C1CCN(C(=O)CCc2cccc(O)c2)C1.
What is the InChIKey of 3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is BROIXUMAWNXTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,20)13-8-9-17(11-13)15(19)7-6-12-4-3-5-14(18)10-12/h3-5,10,13,18,20H,6-9,11H2,1-2H3.
What are the key properties of 3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 277.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 77081008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).