3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one

C13H18N2O3 — CID 107209792

IUPAC3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESNc1ccc(OCCC(=O)N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C13H18N2O3/c14-10-1-3-12(4-2-10)18-8-6-13(17)15-7-5-11(16)9-15/h1-4,11,16H,5-9,14H2/t11-/m1/s1
InChIKeyBUCFGIGYBMTDTG-LLVKDONJSA-N
MW250.30 g/mol
LogP0.63
Rot. Bonds4

About 3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one

3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 107209792) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID107209792
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESNc1ccc(OCCC(=O)N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C13H18N2O3/c14-10-1-3-12(4-2-10)18-8-6-13(17)15-7-5-11(16)9-15/h1-4,11,16H,5-9,14H2/t11-/m1/s1
InChIKeyBUCFGIGYBMTDTG-LLVKDONJSA-N
XLogP0.63
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131148
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one
CID 106666931
3-(4-aminophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 61093576
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097
3-(4-aminophenoxy)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103504960
3-(2-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 94895206
3-(4-aminophenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 106835109
3-(4-aminophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107209724
3-(3-fluorophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916919
3-(4-aminophenoxy)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 61092207
4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropoxy]benzamide
CID 124699526

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one (CID 107209792) is 3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one is Nc1ccc(OCCC(=O)N2CC[C@@H](O)C2)cc1.
What is the InChIKey of 3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is BUCFGIGYBMTDTG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-10-1-3-12(4-2-10)18-8-6-13(17)15-7-5-11(16)9-15/h1-4,11,16H,5-9,14H2/t11-/m1/s1.
What are the key properties of 3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 250.30 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 107209792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).