5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid

C15H20N2O2 — CID 117405334

IUPAC5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCN1CC(c2ccc(C3CC(C(=O)O)CN3)cc2)C1
InChIInChI=1S/C15H20N2O2/c1-17-8-13(9-17)10-2-4-11(5-3-10)14-6-12(7-16-14)15(18)19/h2-5,12-14,16H,6-9H2,1H3,(H,18,19)
InChIKeyJDNXFYHMBYRYGF-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.45
Rot. Bonds3

About 5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid

5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117405334) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117405334
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCN1CC(c2ccc(C3CC(C(=O)O)CN3)cc2)C1
InChIInChI=1S/C15H20N2O2/c1-17-8-13(9-17)10-2-4-11(5-3-10)14-6-12(7-16-14)15(18)19/h2-5,12-14,16H,6-9H2,1H3,(H,18,19)
InChIKeyJDNXFYHMBYRYGF-UHFFFAOYSA-N
XLogP1.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-cyclobutylphenyl)pyrrolidine-3-carboxylic acid
CID 117365462
5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117116960
5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541
5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117354565
5-[4-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117463560
5-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 117416959
5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412803
5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117409839
5-(1H-indol-6-yl)pyrrolidine-3-carboxylic acid
CID 117332582
5-(1-methyl-2-oxo-3H-indol-6-yl)pyrrolidine-3-carboxylic acid
CID 117404845
5-[2-(1-methylazetidin-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid
CID 117442644
5-(4-imidazol-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117396339

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid (CID 117405334) is 5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid is CN1CC(c2ccc(C3CC(C(=O)O)CN3)cc2)C1.
What is the InChIKey of 5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JDNXFYHMBYRYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-17-8-13(9-17)10-2-4-11(5-3-10)14-6-12(7-16-14)15(18)19/h2-5,12-14,16H,6-9H2,1H3,(H,18,19).
What are the key properties of 5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid?
5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 260.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117405334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).