1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine

C16H21NO5 — CID 22165574

IUPAC1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine
SMILESCC(=O)OC(C)C1=CC(=O)OC1O.NCCc1ccccc1
InChIInChI=1S/C8H11N.C8H10O5/c9-7-6-8-4-2-1-3-5-8;1-4(12-5(2)9)6-3-7(10)13-8(6)11/h1-5H,6-7,9H2;3-4,8,11H,1-2H3
InChIKeyDEXZAFMJTZSPJE-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.93
Rot. Bonds4

About 1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine

1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine (PubChem CID 22165574) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine.

Molecular Properties

Compound Name1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine
PubChem CID22165574
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine
SMILESCC(=O)OC(C)C1=CC(=O)OC1O.NCCc1ccccc1
InChIInChI=1S/C8H11N.C8H10O5/c9-7-6-8-4-2-1-3-5-8;1-4(12-5(2)9)6-3-7(10)13-8(6)11/h1-5H,6-7,9H2;3-4,8,11H,1-2H3
InChIKeyDEXZAFMJTZSPJE-UHFFFAOYSA-N
XLogP0.93
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate
CID 54173958
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate
CID 162060418
[(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate
CID 101164851
hydroxy(oxo)phosphanium;2-phenylethanamine
CID 173363711
(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091
3-methylbut-2-enoyl chloride;2-phenylethanamine
CID 158406537
[1-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-(2-methoxyethoxymethoxy)ethyl] acetate
CID 19885960
1-(3-phenylpropanoylamino)ethyl acetate
CID 174586690
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine?
The IUPAC name of 1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine (CID 22165574) is 1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine.
What is the SMILES notation for 1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine?
The canonical SMILES for 1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine is CC(=O)OC(C)C1=CC(=O)OC1O.NCCc1ccccc1.
What is the InChIKey of 1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine?
The InChIKey is DEXZAFMJTZSPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C8H10O5/c9-7-6-8-4-2-1-3-5-8;1-4(12-5(2)9)6-3-7(10)13-8(6)11/h1-5H,6-7,9H2;3-4,8,11H,1-2H3.
What are the key properties of 1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine?
1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine has a molecular weight of 307.35 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine is sourced from PubChem (CID 22165574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).