2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one

C17H25NO3 — CID 43504093

IUPAC2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(O)CCc1ccc(OC(C)C(=O)N2CCCC2)cc1
InChIInChI=1S/C17H25NO3/c1-13(19)5-6-15-7-9-16(10-8-15)21-14(2)17(20)18-11-3-4-12-18/h7-10,13-14,19H,3-6,11-12H2,1-2H3
InChIKeyVORXZEJKQCRKLG-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.39
Rot. Bonds6

About 2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one

2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 43504093) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID43504093
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(O)CCc1ccc(OC(C)C(=O)N2CCCC2)cc1
InChIInChI=1S/C17H25NO3/c1-13(19)5-6-15-7-9-16(10-8-15)21-14(2)17(20)18-11-3-4-12-18/h7-10,13-14,19H,3-6,11-12H2,1-2H3
InChIKeyVORXZEJKQCRKLG-UHFFFAOYSA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-aminopropyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 60906848
2-[4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43276881
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
2-[4-(2-hydroxyethyl)phenoxy]-1-piperazin-1-ylpropan-1-one
CID 107708897
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
4-[4-[(2R)-1-[(3R)-3-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]oxyphenyl]butan-2-one
CID 95598638
methyl 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoate
CID 60627945
1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one
CID 86909547
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one (CID 43504093) is 2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one is CC(O)CCc1ccc(OC(C)C(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is VORXZEJKQCRKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(19)5-6-15-7-9-16(10-8-15)21-14(2)17(20)18-11-3-4-12-18/h7-10,13-14,19H,3-6,11-12H2,1-2H3.
What are the key properties of 2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxybutyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 43504093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).