1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid

C16H22N2O3 — CID 82256522

IUPAC1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid
SMILESCCC(C(=O)c1ccc(N)cc1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-2-14(15(19)11-5-7-13(17)8-6-11)18-9-3-4-12(10-18)16(20)21/h5-8,12,14H,2-4,9-10,17H2,1H3,(H,20,21)
InChIKeyCRJIVCYGUYQWGE-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.03
Rot. Bonds5

About 1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid

1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid (PubChem CID 82256522) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid
PubChem CID82256522
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid
SMILESCCC(C(=O)c1ccc(N)cc1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-2-14(15(19)11-5-7-13(17)8-6-11)18-9-3-4-12(10-18)16(20)21/h5-8,12,14H,2-4,9-10,17H2,1H3,(H,20,21)
InChIKeyCRJIVCYGUYQWGE-UHFFFAOYSA-N
XLogP2.03
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-2-(4-methylpiperidin-1-yl)butan-1-one
CID 82256532
1-(4-aminophenyl)-2-(2,6-dimethylmorpholin-4-yl)butan-1-one
CID 82256543
1-(4-aminophenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 82256528
1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one
CID 82256533
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-phenylbutan-1-one
CID 79943730
2-[3-(aminomethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 62062745
1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 82256537
2-(3,4-dimethylpiperazin-1-yl)-1-phenylbutan-1-one
CID 55215618
1-[1-(4-propylphenyl)ethyl]piperidine-3-carboxylic acid
CID 65054052
1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 44890902
1-(1-oxo-1-phenylbutan-2-yl)piperidine-2-carboxamide
CID 62037047
2-[3-(methoxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 64598997

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid (CID 82256522) is 1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid is CCC(C(=O)c1ccc(N)cc1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid?
The InChIKey is CRJIVCYGUYQWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-14(15(19)11-5-7-13(17)8-6-11)18-9-3-4-12(10-18)16(20)21/h5-8,12,14H,2-4,9-10,17H2,1H3,(H,20,21).
What are the key properties of 1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid?
1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82256522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).