3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid

C16H21NO3 — CID 117440490

IUPAC3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
SMILESCN1CC(Oc2cccc(C(CC(=O)O)C3CC3)c2)C1
InChIInChI=1S/C16H21NO3/c1-17-9-14(10-17)20-13-4-2-3-12(7-13)15(8-16(18)19)11-5-6-11/h2-4,7,11,14-15H,5-6,8-10H2,1H3,(H,18,19)
InChIKeyIFAYVSJJLBIXOT-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.35
Rot. Bonds6

About 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid

3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid (PubChem CID 117440490) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
PubChem CID117440490
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
SMILESCN1CC(Oc2cccc(C(CC(=O)O)C3CC3)c2)C1
InChIInChI=1S/C16H21NO3/c1-17-9-14(10-17)20-13-4-2-3-12(7-13)15(8-16(18)19)11-5-6-11/h2-4,7,11,14-15H,5-6,8-10H2,1H3,(H,18,19)
InChIKeyIFAYVSJJLBIXOT-UHFFFAOYSA-N
XLogP2.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117402253
3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117490730
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117474023
3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid
CID 123285637
3-cyclopropyl-3-(3-pentan-3-ylphenyl)propanoic acid
CID 117405507
3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid
CID 117485723
3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118296113
(3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
CID 118301893
3-cyclopropyl-3-[3-(2,2-difluoropropyl)phenyl]propanoic acid
CID 117424402
4-[3-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117376219
3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid
CID 122684904
(3S)-3-cyclopropyl-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 122578719

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid (CID 117440490) is 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid is CN1CC(Oc2cccc(C(CC(=O)O)C3CC3)c2)C1.
What is the InChIKey of 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
The InChIKey is IFAYVSJJLBIXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-9-14(10-17)20-13-4-2-3-12(7-13)15(8-16(18)19)11-5-6-11/h2-4,7,11,14-15H,5-6,8-10H2,1H3,(H,18,19).
What are the key properties of 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 117440490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).