[1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate

C20H27NO4 — CID 139859958

IUPAC[1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C(C)(C)N(O)C2=O)c(C)c1
InChIInChI=1S/C20H27NO4/c1-11-9-12(2)14(13(3)10-11)15-16(25-18(23)19(4,5)6)20(7,8)21(24)17(15)22/h9-10,24H,1-8H3
InChIKeyTWKZRSHATFLIDK-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.92
Rot. Bonds2

About [1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate

[1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate (PubChem CID 139859958) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
PubChem CID139859958
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C(C)(C)N(O)C2=O)c(C)c1
InChIInChI=1S/C20H27NO4/c1-11-9-12(2)14(13(3)10-11)15-16(25-18(23)19(4,5)6)20(7,8)21(24)17(15)22/h9-10,24H,1-8H3
InChIKeyTWKZRSHATFLIDK-UHFFFAOYSA-N
XLogP3.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate (CID 139859958) is [1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate is Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C(C)(C)N(O)C2=O)c(C)c1.
What is the InChIKey of [1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate?
The InChIKey is TWKZRSHATFLIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-11-9-12(2)14(13(3)10-11)15-16(25-18(23)19(4,5)6)20(7,8)21(24)17(15)22/h9-10,24H,1-8H3.
What are the key properties of [1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate?
[1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate has a molecular weight of 345.44 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139859958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).