2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid

C14H18N2O4 — CID 102658262

IUPAC2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)Cc2ccc(N)cc2)C1
InChIInChI=1S/C14H18N2O4/c1-14(20-7-13(18)19)8-16(9-14)12(17)6-10-2-4-11(15)5-3-10/h2-5H,6-9,15H2,1H3,(H,18,19)
InChIKeySTKBSAQXKDWKGM-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.51
Rot. Bonds5

About 2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658262) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658262
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)Cc2ccc(N)cc2)C1
InChIInChI=1S/C14H18N2O4/c1-14(20-7-13(18)19)8-16(9-14)12(17)6-10-2-4-11(15)5-3-10/h2-5H,6-9,15H2,1H3,(H,18,19)
InChIKeySTKBSAQXKDWKGM-UHFFFAOYSA-N
XLogP0.51
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-[2-(4-hydroxyphenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657616
2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658133
2-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62936167
2-[1-[2-(azetidin-3-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658206
2-(4-aminophenyl)-1-(3,3-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119734675
2-(1-but-3-enoyl-3-methylazetidin-3-yl)oxyacetic acid
CID 102657283
2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid
CID 102657306
2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659248
2-[1-(7-aminoheptanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658134
2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658222
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62204619

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102658262) is 2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)Cc2ccc(N)cc2)C1.
What is the InChIKey of 2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is STKBSAQXKDWKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(20-7-13(18)19)8-16(9-14)12(17)6-10-2-4-11(15)5-3-10/h2-5H,6-9,15H2,1H3,(H,18,19).
What are the key properties of 2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 278.31 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).