3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid

C21H23NO5 — CID 119256206

IUPAC3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)COc2ccccc2OCc2ccccc2)C1
InChIInChI=1S/C21H23NO5/c1-21(20(24)25)11-12-22(15-21)19(23)14-27-18-10-6-5-9-17(18)26-13-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,24,25)
InChIKeyDQNXBQRDORSSQI-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.97
Rot. Bonds7

About 3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256206) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119256206
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)COc2ccccc2OCc2ccccc2)C1
InChIInChI=1S/C21H23NO5/c1-21(20(24)25)11-12-22(15-21)19(23)14-27-18-10-6-5-9-17(18)26-13-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,24,25)
InChIKeyDQNXBQRDORSSQI-UHFFFAOYSA-N
XLogP2.97
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid (CID 119256206) is 3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)COc2ccccc2OCc2ccccc2)C1.
What is the InChIKey of 3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DQNXBQRDORSSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-21(20(24)25)11-12-22(15-21)19(23)14-27-18-10-6-5-9-17(18)26-13-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,24,25).
What are the key properties of 3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).