1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid

C16H22N2O3 — CID 80554988

IUPAC1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid
SMILESCC(C)(C(=O)N1CCCCC1C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C16H22N2O3/c1-16(2,11-6-8-12(17)9-7-11)15(21)18-10-4-3-5-13(18)14(19)20/h6-9,13H,3-5,10,17H2,1-2H3,(H,19,20)
InChIKeyPXEARDFNIKPZJK-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.01
Rot. Bonds3

About 1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid

1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid (PubChem CID 80554988) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid
PubChem CID80554988
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid
SMILESCC(C)(C(=O)N1CCCCC1C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C16H22N2O3/c1-16(2,11-6-8-12(17)9-7-11)15(21)18-10-4-3-5-13(18)14(19)20/h6-9,13H,3-5,10,17H2,1-2H3,(H,19,20)
InChIKeyPXEARDFNIKPZJK-UHFFFAOYSA-N
XLogP2.01
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid
CID 80556175
(2S)-1-(3-amino-2,2,3-trimethylbutanoyl)piperidine-2-carboxylic acid
CID 66263390
(2R)-1-[1-(4-aminophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 103930599
1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 68677707
1-(2-methyl-2-pyrrolidin-1-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 82042127
1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid
CID 64559553
1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid
CID 119176322
2-(4-aminophenyl)-2-methyl-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 106774544
2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 107220792
2-(4-aminophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 80555880
(2R)-1-(4-amino-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 103871055
1-(2-amino-2-cyclopropylpropanoyl)pyrrolidine-2-carboxylic acid
CID 61157679

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid (CID 80554988) is 1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid is CC(C)(C(=O)N1CCCCC1C(=O)O)c1ccc(N)cc1.
What is the InChIKey of 1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid?
The InChIKey is PXEARDFNIKPZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,11-6-8-12(17)9-7-11)15(21)18-10-4-3-5-13(18)14(19)20/h6-9,13H,3-5,10,17H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid?
1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 80554988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).