2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid

C14H18N2O3 — CID 116682357

IUPAC2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)Cc2ccc(N)cc2)C1
InChIInChI=1S/C14H18N2O3/c1-9(14(18)19)11-7-16(8-11)13(17)6-10-2-4-12(15)5-3-10/h2-5,9,11H,6-8,15H2,1H3,(H,18,19)
InChIKeyQVQGJVUDGGDQSS-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.99
Rot. Bonds4

About 2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid

2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid (PubChem CID 116682357) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid
PubChem CID116682357
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)Cc2ccc(N)cc2)C1
InChIInChI=1S/C14H18N2O3/c1-9(14(18)19)11-7-16(8-11)13(17)6-10-2-4-12(15)5-3-10/h2-5,9,11H,6-8,15H2,1H3,(H,18,19)
InChIKeyQVQGJVUDGGDQSS-UHFFFAOYSA-N
XLogP0.99
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone
CID 103530140
2-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119843176
2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60964119
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79174351
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride
CID 119803623
2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 122080587
2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119789456
2-(4-aminophenyl)-1-[4-(N-methylanilino)piperidin-1-yl]ethanone
CID 119900175
2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid
CID 116681574
2-[1-(4-ethylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681101

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid (CID 116682357) is 2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)Cc2ccc(N)cc2)C1.
What is the InChIKey of 2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid?
The InChIKey is QVQGJVUDGGDQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(14(18)19)11-7-16(8-11)13(17)6-10-2-4-12(15)5-3-10/h2-5,9,11H,6-8,15H2,1H3,(H,18,19).
What are the key properties of 2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid?
2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116682357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).