1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid

C14H18N2O3 — CID 80556175

IUPAC1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid
SMILESCC(C)(C(=O)N1CC(C(=O)O)C1)c1ccc(N)cc1
InChIInChI=1S/C14H18N2O3/c1-14(2,10-3-5-11(15)6-4-10)13(19)16-7-9(8-16)12(17)18/h3-6,9H,7-8,15H2,1-2H3,(H,17,18)
InChIKeyGKUHLTZUFKRAPQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.09
Rot. Bonds3

About 1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid

1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid (PubChem CID 80556175) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid
PubChem CID80556175
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid
SMILESCC(C)(C(=O)N1CC(C(=O)O)C1)c1ccc(N)cc1
InChIInChI=1S/C14H18N2O3/c1-14(2,10-3-5-11(15)6-4-10)13(19)16-7-9(8-16)12(17)18/h3-6,9H,7-8,15H2,1-2H3,(H,17,18)
InChIKeyGKUHLTZUFKRAPQ-UHFFFAOYSA-N
XLogP1.09
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.09
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

2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 107220792
2-(4-aminophenyl)-2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 80556796
5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119751
2-(4-aminophenyl)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 114678428
1-[2-(4-aminophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid
CID 80554988
1-(3-aminoazetidin-1-yl)-2-methyl-2-phenylpropan-1-one
CID 63753817
2-(4-aminophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 80555880
2-(4-aminophenyl)-1-(3-ethylpiperidin-1-yl)-2-methylpropan-1-one
CID 80556941
2-(4-aminophenyl)-1-(2-ethylmorpholin-4-yl)-2-methylpropan-1-one
CID 80556940
1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 80555695
2-(4-aminophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 107217079
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 120746779

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid (CID 80556175) is 1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid is CC(C)(C(=O)N1CC(C(=O)O)C1)c1ccc(N)cc1.
What is the InChIKey of 1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid?
The InChIKey is GKUHLTZUFKRAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,10-3-5-11(15)6-4-10)13(19)16-7-9(8-16)12(17)18/h3-6,9H,7-8,15H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid?
1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.09, 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]azetidine-3-carboxylic acid is sourced from PubChem (CID 80556175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).