(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C19H25NO5 — CID 1092502

IUPAC(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCOC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(C)C)cc1)OC
InChIInChI=1S/C19H25NO5/c1-11(2)13-6-8-14(9-7-13)17-16(12(3)21)18(22)19(23)20(17)10-15(24-4)25-5/h6-9,11,15,17,22H,10H2,1-5H3/t17-/m0/s1
InChIKeyRPQYVOUTXDOBMR-KRWDZBQOSA-N
MW347.41 g/mol
LogP2.71
Rot. Bonds7

About (2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 1092502) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
PubChem CID1092502
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCOC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(C)C)cc1)OC
InChIInChI=1S/C19H25NO5/c1-11(2)13-6-8-14(9-7-13)17-16(12(3)21)18(22)19(23)20(17)10-15(24-4)25-5/h6-9,11,15,17,22H,10H2,1-5H3/t17-/m0/s1
InChIKeyRPQYVOUTXDOBMR-KRWDZBQOSA-N
XLogP2.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1092501
methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 1092508
(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 1092492
4-hydroxy-1-(2-methoxyethyl)-3-propanoyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643678
3-acetyl-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 565942
(2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 1112621
4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108643985
3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4747422
3-acetyl-1-(2-aminoethyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 43859707
1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4692036
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643823
methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
CID 3144825

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 1092502) is (2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(C)C)cc1)OC.
What is the InChIKey of (2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is RPQYVOUTXDOBMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25NO5/c1-11(2)13-6-8-14(9-7-13)17-16(12(3)21)18(22)19(23)20(17)10-15(24-4)25-5/h6-9,11,15,17,22H,10H2,1-5H3/t17-/m0/s1.
What are the key properties of (2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 347.41 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1092502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).