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

C16H21NO2 — CID 117402253

IUPAC3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid
SMILESCN1CC(c2cccc(C(CC(=O)O)C3CC3)c2)C1
InChIInChI=1S/C16H21NO2/c1-17-9-14(10-17)12-3-2-4-13(7-12)15(8-16(18)19)11-5-6-11/h2-4,7,11,14-15H,5-6,8-10H2,1H3,(H,18,19)
InChIKeySKRWFTJZQLOJGU-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.68
Rot. Bonds5

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

3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid (PubChem CID 117402253) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid
PubChem CID117402253
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid
SMILESCN1CC(c2cccc(C(CC(=O)O)C3CC3)c2)C1
InChIInChI=1S/C16H21NO2/c1-17-9-14(10-17)12-3-2-4-13(7-12)15(8-16(18)19)11-5-6-11/h2-4,7,11,14-15H,5-6,8-10H2,1H3,(H,18,19)
InChIKeySKRWFTJZQLOJGU-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid
CID 117485723
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117474023
3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117440490
3-cyclopropyl-3-(3-pentan-3-ylphenyl)propanoic acid
CID 117405507
1-methyl-3-(3-propan-2-ylphenyl)azetidine
CID 166510487
2-amino-1-[3-(1-methylazetidin-3-yl)phenyl]ethanol
CID 83833468
3-cyclopropyl-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoic acid
CID 82124113
3-cyclopropyl-3-(4-fluoro-3-propan-2-ylphenyl)propanoic acid
CID 117379319
3-cyclopropyl-3-[3-(2,2-difluoropropyl)phenyl]propanoic acid
CID 117424402
3-cyclopropyl-3-(3-methoxy-4-propan-2-ylphenyl)propanoic acid
CID 117410585
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-amino-3-(3-cyclobutylphenyl)propanoic acid
CID 83837155

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid (CID 117402253) is 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid is CN1CC(c2cccc(C(CC(=O)O)C3CC3)c2)C1.
What is the InChIKey of 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid?
The InChIKey is SKRWFTJZQLOJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17-9-14(10-17)12-3-2-4-13(7-12)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)phenyl]propanoic acid?
3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 117402253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).