3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid

C17H23NO4 — CID 117490730

IUPAC3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
SMILESCOc1cccc(C(CC(=O)O)C2CC2)c1OC1CN(C)C1
InChIInChI=1S/C17H23NO4/c1-18-9-12(10-18)22-17-13(4-3-5-15(17)21-2)14(8-16(19)20)11-6-7-11/h3-5,11-12,14H,6-10H2,1-2H3,(H,19,20)
InChIKeyIPQNXNPSAXGJNA-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.36
Rot. Bonds7

About 3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid

3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid (PubChem CID 117490730) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
PubChem CID117490730
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
SMILESCOc1cccc(C(CC(=O)O)C2CC2)c1OC1CN(C)C1
InChIInChI=1S/C17H23NO4/c1-18-9-12(10-18)22-17-13(4-3-5-15(17)21-2)14(8-16(19)20)11-6-7-11/h3-5,11-12,14H,6-10H2,1-2H3,(H,19,20)
InChIKeyIPQNXNPSAXGJNA-UHFFFAOYSA-N
XLogP2.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-3-(2-cyclopropyloxy-3-methoxyphenyl)propanoic acid
CID 117442474
3-(2-cyclobutyloxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117469192
3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117440490
3-cyclopropyl-3-(3-ethyl-2-methoxyphenyl)propanoic acid
CID 117373932
3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117478973
3-cyclopropyl-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 82296370
3-cyclopropyl-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117415167
3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493379
1,5-dicyclopropyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 73011725
3-cyclopropyl-3-(2,5-dimethoxy-4-propan-2-ylphenyl)propanoic acid
CID 117472178
3-cyclopropyl-3-[2,4-dimethoxy-3-(methoxymethyl)phenyl]propanoic acid
CID 117474847
5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid
CID 117474720

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid (CID 117490730) is 3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid is COc1cccc(C(CC(=O)O)C2CC2)c1OC1CN(C)C1.
What is the InChIKey of 3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
The InChIKey is IPQNXNPSAXGJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-18-9-12(10-18)22-17-13(4-3-5-15(17)21-2)14(8-16(19)20)11-6-7-11/h3-5,11-12,14H,6-10H2,1-2H3,(H,19,20).
What are the key properties of 3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 117490730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).