(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one

C15H17NO4 — CID 7385645

IUPAC(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCCO)[C@H]1c1ccccc1
InChIInChI=1S/C15H17NO4/c1-10(18)12-13(11-6-3-2-4-7-11)16(8-5-9-17)15(20)14(12)19/h2-4,6-7,13,17,19H,5,8-9H2,1H3/t13-/m0/s1
InChIKeyGOZZEBJNWQEYCC-ZDUSSCGKSA-N
MW275.30 g/mol
LogP1.35
Rot. Bonds5

About (2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one

(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one (PubChem CID 7385645) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
PubChem CID7385645
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCCO)[C@H]1c1ccccc1
InChIInChI=1S/C15H17NO4/c1-10(18)12-13(11-6-3-2-4-7-11)16(8-5-9-17)15(20)14(12)19/h2-4,6-7,13,17,19H,5,8-9H2,1H3/t13-/m0/s1
InChIKeyGOZZEBJNWQEYCC-ZDUSSCGKSA-N
XLogP1.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928
(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7386685
11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid
CID 28843390
3-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186
(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 95166845
3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate
CID 6922872
2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 6957021
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 949695
(2R)-3-acetyl-4-hydroxy-1,2-diphenyl-2H-pyrrol-5-one
CID 790603
4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 875512
3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 51051756

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one (CID 7385645) is (2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCCO)[C@H]1c1ccccc1.
What is the InChIKey of (2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one?
The InChIKey is GOZZEBJNWQEYCC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10(18)12-13(11-6-3-2-4-7-11)16(8-5-9-17)15(20)14(12)19/h2-4,6-7,13,17,19H,5,8-9H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one?
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one has a molecular weight of 275.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 7385645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).