1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

C16H21NO4 — CID 53214378

IUPAC1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCC(C)N1C(=O)CC(C(=O)O)C1c1ccc(OC)cc1
InChIInChI=1S/C16H21NO4/c1-4-10(2)17-14(18)9-13(16(19)20)15(17)11-5-7-12(21-3)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3,(H,19,20)
InChIKeyIFJRKZCHMSSLGN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.47
Rot. Bonds5

About 1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 53214378) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID53214378
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCC(C)N1C(=O)CC(C(=O)O)C1c1ccc(OC)cc1
InChIInChI=1S/C16H21NO4/c1-4-10(2)17-14(18)9-13(16(19)20)15(17)11-5-7-12(21-3)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3,(H,19,20)
InChIKeyIFJRKZCHMSSLGN-UHFFFAOYSA-N
XLogP2.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 53214378) is 1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is CCC(C)N1C(=O)CC(C(=O)O)C1c1ccc(OC)cc1.
What is the InChIKey of 1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IFJRKZCHMSSLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-10(2)17-14(18)9-13(16(19)20)15(17)11-5-7-12(21-3)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3,(H,19,20).
What are the key properties of 1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 53214378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).