2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid

C15H21NO4 — CID 116684103

IUPAC2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid
SMILESCOc1cccc(C(O)CN2CC(C(C)C(=O)O)C2)c1
InChIInChI=1S/C15H21NO4/c1-10(15(18)19)12-7-16(8-12)9-14(17)11-4-3-5-13(6-11)20-2/h3-6,10,12,14,17H,7-9H2,1-2H3,(H,18,19)
InChIKeyBOPGRSMSQBAODW-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.38
Rot. Bonds6

About 2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid

2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid (PubChem CID 116684103) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid
PubChem CID116684103
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid
SMILESCOc1cccc(C(O)CN2CC(C(C)C(=O)O)C2)c1
InChIInChI=1S/C15H21NO4/c1-10(15(18)19)12-7-16(8-12)9-14(17)11-4-3-5-13(6-11)20-2/h3-6,10,12,14,17H,7-9H2,1-2H3,(H,18,19)
InChIKeyBOPGRSMSQBAODW-UHFFFAOYSA-N
XLogP1.38
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-methoxyphenyl)ethanol
CID 81134246
2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 81134822
methyl 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]pyrrolidine-3-carboxylate
CID 78966764
2-(1,3-dihydroisoindol-2-yl)-1-(3-methoxyphenyl)ethanol
CID 62231335
1-(3-methoxyphenyl)-2-(3-methoxypyrrolidin-1-yl)ethanol
CID 103536862
2-(3-ethylpyrrolidin-1-yl)-1-(3-methoxyphenyl)ethanol
CID 115688624
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide
CID 103670655
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethanol
CID 112706792
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanol
CID 63165585
2-(2-ethylthiomorpholin-4-yl)-1-(3-methoxyphenyl)ethanol
CID 115666571
2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
CID 15592159

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid (CID 116684103) is 2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid is COc1cccc(C(O)CN2CC(C(C)C(=O)O)C2)c1.
What is the InChIKey of 2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid?
The InChIKey is BOPGRSMSQBAODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(15(18)19)12-7-16(8-12)9-14(17)11-4-3-5-13(6-11)20-2/h3-6,10,12,14,17H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid?
2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116684103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).