1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid

C16H21NO4 — CID 659211

IUPAC1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCCCCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-2-3-11-21-13-8-6-12(7-9-13)15(18)17-10-4-5-14(17)16(19)20/h6-9,14H,2-5,10-11H2,1H3,(H,19,20)
InChIKeyHJPAPBLWOHRSJS-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.55
Rot. Bonds6

About 1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid

1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 659211) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID659211
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCCCCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-2-3-11-21-13-8-6-12(7-9-13)15(18)17-10-4-5-14(17)16(19)20/h6-9,14H,2-5,10-11H2,1H3,(H,19,20)
InChIKeyHJPAPBLWOHRSJS-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.55
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-butoxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid (CID 659211) is 1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid is CCCCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HJPAPBLWOHRSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-3-11-21-13-8-6-12(7-9-13)15(18)17-10-4-5-14(17)16(19)20/h6-9,14H,2-5,10-11H2,1H3,(H,19,20).
What are the key properties of 1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid?
1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 659211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).