2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid

C15H15NO4 — CID 102657096

IUPAC2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C15H15NO4/c1-15(20-9-14(18)19)10-16(11-15)13(17)8-7-12-5-3-2-4-6-12/h2-6H,9-11H2,1H3,(H,18,19)
InChIKeyOOZRSVJDAIZJJS-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.74
Rot. Bonds3

About 2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid (PubChem CID 102657096) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid
PubChem CID102657096
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C15H15NO4/c1-15(20-9-14(18)19)10-16(11-15)13(17)8-7-12-5-3-2-4-6-12/h2-6H,9-11H2,1H3,(H,18,19)
InChIKeyOOZRSVJDAIZJJS-UHFFFAOYSA-N
XLogP0.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[Methyl(2-phenylethyl)amino]-2-oxoethoxy]acetic acid
CID 12796200
[2-(Diethylamino)-2-oxoethyl] 3-phenylprop-2-ynoate
CID 135061347
2-[1-[2-(2-Fluorophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657089
2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657122
2-[1-[2-(3,4-Difluorophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657149
2-[1-[2-(4-Fluorophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657164
2-[1-[2-(3-Fluorophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657168
2-[1-[3-(4-Fluorophenyl)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657184
2-[1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657332
2-[1-[2-(2,3-Difluorophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657362
2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657456
2-[1-[2-(2,6-Difluorophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657514

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid (CID 102657096) is 2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)C#Cc2ccccc2)C1.
What is the InChIKey of 2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid?
The InChIKey is OOZRSVJDAIZJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-15(20-9-14(18)19)10-16(11-15)13(17)8-7-12-5-3-2-4-6-12/h2-6H,9-11H2,1H3,(H,18,19).
What are the key properties of 2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid has a molecular weight of 273.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(3-phenylprop-2-ynoyl)azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).