1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C16H21NO4 — CID 16641963

IUPAC1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCOc1ccc(CN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C16H21NO4/c1-2-3-8-21-14-6-4-12(5-7-14)10-17-11-13(16(19)20)9-15(17)18/h4-7,13H,2-3,8-11H2,1H3,(H,19,20)
InChIKeySTAYYJSDQDRTSX-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.30
Rot. Bonds7

About 1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 16641963) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID16641963
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCOc1ccc(CN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C16H21NO4/c1-2-3-8-21-14-6-4-12(5-7-14)10-17-11-13(16(19)20)9-15(17)18/h4-7,13H,2-3,8-11H2,1H3,(H,19,20)
InChIKeySTAYYJSDQDRTSX-UHFFFAOYSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 16641963) is 1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is CCCCOc1ccc(CN2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is STAYYJSDQDRTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-3-8-21-14-6-4-12(5-7-14)10-17-11-13(16(19)20)9-15(17)18/h4-7,13H,2-3,8-11H2,1H3,(H,19,20).
What are the key properties of 1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16641963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).