3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one

C13H18N2O4 — CID 106666931

IUPAC3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one
SMILESNc1ccc(OCCC(=O)N2CC(O)C(O)C2)cc1
InChIInChI=1S/C13H18N2O4/c14-9-1-3-10(4-2-9)19-6-5-13(18)15-7-11(16)12(17)8-15/h1-4,11-12,16-17H,5-8,14H2
InChIKeyQUVPMSQDAPEYBZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.40
Rot. Bonds4

About 3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one

3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one (PubChem CID 106666931) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one
PubChem CID106666931
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one
SMILESNc1ccc(OCCC(=O)N2CC(O)C(O)C2)cc1
InChIInChI=1S/C13H18N2O4/c14-9-1-3-10(4-2-9)19-6-5-13(18)15-7-11(16)12(17)8-15/h1-4,11-12,16-17H,5-8,14H2
InChIKeyQUVPMSQDAPEYBZ-UHFFFAOYSA-N
XLogP-0.40
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 107209792
3-(4-aminophenoxy)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 61092207
3-(4-aminophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 61093576
4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione
CID 66084254
3-(4-aminophenoxy)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103504960
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-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63604670
5-(4-aminophenoxy)-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 142712233
2-[1-[3-(4-methylphenoxy)propanoyl]azetidin-3-yl]acetic acid
CID 64603524
3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 64583536
3-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131148

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one (CID 106666931) is 3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one is Nc1ccc(OCCC(=O)N2CC(O)C(O)C2)cc1.
What is the InChIKey of 3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one?
The InChIKey is QUVPMSQDAPEYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c14-9-1-3-10(4-2-9)19-6-5-13(18)15-7-11(16)12(17)8-15/h1-4,11-12,16-17H,5-8,14H2.
What are the key properties of 3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one?
3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one has a molecular weight of 266.30 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 106666931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).