4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one

C42H49IN4O9 — CID 162033308

IUPAC4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(C(CN)CC(=O)O)cc1.COc1ccc(C2CNC(=O)C2)cc1.O=C1CC(c2ccc(O)c(I)c2)CN1.O=C1CC(c2ccc(O)cc2)CN1
InChIInChI=1S/C11H15NO3.C11H13NO2.C10H10INO2.C10H11NO2/c1-15-10-4-2-8(3-5-10)9(7-12)6-11(13)14;1-14-10-4-2-8(3-5-10)9-6-11(13)12-7-9;11-8-3-6(1-2-9(8)13)7-4-10(14)12-5-7;12-9-3-1-7(2-4-9)8-5-10(13)11-6-8/h2-5,9H,6-7,12H2,1H3,(H,13,14);2-5,9H,6-7H2,1H3,(H,12,13);1-3,7,13H,4-5H2,(H,12,14);1-4,8,12H,5-6H2,(H,11,13)
InChIKeyYWHZCQHOPUKLIM-UHFFFAOYSA-N
MW880.78 g/mol
LogP5.11
Rot. Bonds9

About 4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one

4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 162033308) has the molecular formula C42H49IN4O9 and a molecular weight of 880.78 g/mol. Its IUPAC name is 4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one
PubChem CID162033308
Molecular FormulaC42H49IN4O9
Molecular Weight880.78 g/mol
Exact Mass880.25
IUPAC Name4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(C(CN)CC(=O)O)cc1.COc1ccc(C2CNC(=O)C2)cc1.O=C1CC(c2ccc(O)c(I)c2)CN1.O=C1CC(c2ccc(O)cc2)CN1
InChIInChI=1S/C11H15NO3.C11H13NO2.C10H10INO2.C10H11NO2/c1-15-10-4-2-8(3-5-10)9(7-12)6-11(13)14;1-14-10-4-2-8(3-5-10)9-6-11(13)12-7-9;11-8-3-6(1-2-9(8)13)7-4-10(14)12-5-7;12-9-3-1-7(2-4-9)8-5-10(13)11-6-8/h2-5,9H,6-7,12H2,1H3,(H,13,14);2-5,9H,6-7H2,1H3,(H,12,13);1-3,7,13H,4-5H2,(H,12,14);1-4,8,12H,5-6H2,(H,11,13)
InChIKeyYWHZCQHOPUKLIM-UHFFFAOYSA-N
XLogP5.11
TPSA209.54 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.78
LogP ≤ 55.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one (CID 162033308) is 4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(C(CN)CC(=O)O)cc1.COc1ccc(C2CNC(=O)C2)cc1.O=C1CC(c2ccc(O)c(I)c2)CN1.O=C1CC(c2ccc(O)cc2)CN1.
What is the InChIKey of 4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is YWHZCQHOPUKLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.C11H13NO2.C10H10INO2.C10H11NO2/c1-15-10-4-2-8(3-5-10)9(7-12)6-11(13)14;1-14-10-4-2-8(3-5-10)9-6-11(13)12-7-9;11-8-3-6(1-2-9(8)13)7-4-10(14)12-5-7;12-9-3-1-7(2-4-9)8-5-10(13)11-6-8/h2-5,9H,6-7,12H2,1H3,(H,13,14);2-5,9H,6-7H2,1H3,(H,12,13);1-3,7,13H,4-5H2,(H,12,14);1-4,8,12H,5-6H2,(H,11,13).
What are the key properties of 4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one?
4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 880.78 g/mol, XLogP of 5.11, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methoxyphenyl)butanoic acid;4-(4-hydroxy-3-iodophenyl)pyrrolidin-2-one;4-(4-hydroxyphenyl)pyrrolidin-2-one;4-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 162033308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).