2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid

C15H20N2O3 — CID 116682336

IUPAC2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2ccccc2CCN)C1
InChIInChI=1S/C15H20N2O3/c1-10(15(19)20)12-8-17(9-12)14(18)13-5-3-2-4-11(13)6-7-16/h2-5,10,12H,6-9,16H2,1H3,(H,19,20)
InChIKeyXCTDGBQMYUVZOP-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.98
Rot. Bonds5

About 2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid

2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid (PubChem CID 116682336) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid
PubChem CID116682336
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2ccccc2CCN)C1
InChIInChI=1S/C15H20N2O3/c1-10(15(19)20)12-8-17(9-12)14(18)13-5-3-2-4-11(13)6-7-16/h2-5,10,12H,6-9,16H2,1H3,(H,19,20)
InChIKeyXCTDGBQMYUVZOP-UHFFFAOYSA-N
XLogP0.98
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-aminoethyl)phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495362
2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681215
[2-(2-aminoethyl)phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371214
[2-(2-aminoethyl)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107217222
[2-(2-aminoethyl)phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107219390
2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091
2-[1-(5-chloro-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid
CID 116680916
[2-(2-aminoethyl)phenyl]-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107219935
1-[2-(2-aminoethyl)phenyl]ethanone;ethane
CID 145089346
[2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
CID 65280889
2-[1-(quinoxaline-5-carbonyl)azetidin-3-yl]propanoic acid
CID 116681422
1-[2-(2-aminoethyl)phenyl]-4-methylpentan-1-one
CID 116577339

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid (CID 116682336) is 2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)c2ccccc2CCN)C1.
What is the InChIKey of 2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid?
The InChIKey is XCTDGBQMYUVZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(15(19)20)12-8-17(9-12)14(18)13-5-3-2-4-11(13)6-7-16/h2-5,10,12H,6-9,16H2,1H3,(H,19,20).
What are the key properties of 2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid?
2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-aminoethyl)benzoyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116682336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).