2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid

C15H19NO4 — CID 116681043

IUPAC2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid
SMILESCOc1cc(C(=O)N2CC(C(C)C(=O)O)C2)ccc1C
InChIInChI=1S/C15H19NO4/c1-9-4-5-11(6-13(9)20-3)14(17)16-7-12(8-16)10(2)15(18)19/h4-6,10,12H,7-8H2,1-3H3,(H,18,19)
InChIKeyJJFPZEZARSVVFM-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.80
Rot. Bonds4

About 2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid

2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid (PubChem CID 116681043) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid
PubChem CID116681043
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid
SMILESCOc1cc(C(=O)N2CC(C(C)C(=O)O)C2)ccc1C
InChIInChI=1S/C15H19NO4/c1-9-4-5-11(6-13(9)20-3)14(17)16-7-12(8-16)10(2)15(18)19/h4-6,10,12H,7-8H2,1-3H3,(H,18,19)
InChIKeyJJFPZEZARSVVFM-UHFFFAOYSA-N
XLogP1.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-methoxybenzoyl)azetidin-3-yl]propanoic acid
CID 116680825
(2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 124686905
2-[1-(2,6-dimethoxybenzoyl)azetidin-3-yl]propanoic acid
CID 116681214
(3,4-dimethylphenyl)-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]methanone
CID 154866258
(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 55183162
[(3S)-3-hydroxypiperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 93033672
(3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 63393366
[4-(3,5-difluorobenzoyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 55808045
cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119736818
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 115746621
2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid
CID 114022552

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid (CID 116681043) is 2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid is COc1cc(C(=O)N2CC(C(C)C(=O)O)C2)ccc1C.
What is the InChIKey of 2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid?
The InChIKey is JJFPZEZARSVVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9-4-5-11(6-13(9)20-3)14(17)16-7-12(8-16)10(2)15(18)19/h4-6,10,12H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid?
2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).