[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid

C15H21NO7 — CID 158179377

IUPAC[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid
SMILESCC(=O)Oc1ccc(C(O)CNC(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C13H19NO3.C2H2O4/c1-9(2)14-8-13(16)11-4-6-12(7-5-11)17-10(3)15;3-1(4)2(5)6/h4-7,9,13-14,16H,8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFYJUSQMRPOVIMV-UHFFFAOYSA-N
MW327.33 g/mol
LogP0.80
Rot. Bonds5

About [4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid

[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid (PubChem CID 158179377) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is [4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid.

Molecular Properties

Compound Name[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid
PubChem CID158179377
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid
SMILESCC(=O)Oc1ccc(C(O)CNC(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C13H19NO3.C2H2O4/c1-9(2)14-8-13(16)11-4-6-12(7-5-11)17-10(3)15;3-1(4)2(5)6/h4-7,9,13-14,16H,8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFYJUSQMRPOVIMV-UHFFFAOYSA-N
XLogP0.80
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
CID 95004375
[4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride
CID 70590910
[4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate
CID 138558245
4-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]phenol
CID 76959355
(1S)-1-(4-chlorophenyl)-2-(propan-2-ylamino)ethanol
CID 42553219
(1S)-1-(4-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 42553259
[4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate
CID 170831378
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
1-[4-(2-methylpropyl)phenyl]-2-(propan-2-ylamino)ethanol
CID 60903668
[4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate
CID 162347263
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid
CID 12681857

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid?
The IUPAC name of [4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid (CID 158179377) is [4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid.
What is the SMILES notation for [4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid?
The canonical SMILES for [4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid is CC(=O)Oc1ccc(C(O)CNC(C)C)cc1.O=C(O)C(=O)O.
What is the InChIKey of [4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid?
The InChIKey is FYJUSQMRPOVIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.C2H2O4/c1-9(2)14-8-13(16)11-4-6-12(7-5-11)17-10(3)15;3-1(4)2(5)6/h4-7,9,13-14,16H,8H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of [4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid?
[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid has a molecular weight of 327.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid is sourced from PubChem (CID 158179377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).