1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C13H15NO4 — CID 18538483

IUPAC1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H15NO4/c15-12(16)11-6-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)
InChIKeyJSASVUTVTRNJHA-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.73
Rot. Bonds3

About 1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 18538483) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID18538483
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H15NO4/c15-12(16)11-6-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)
InChIKeyJSASVUTVTRNJHA-UHFFFAOYSA-N
XLogP1.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 18538483) is 1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is JSASVUTVTRNJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12(16)11-6-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16).
What are the key properties of 1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18538483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).