4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

C18H23NO4 — CID 138523452

IUPAC4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2CCOCC2)C(=O)C1Cc1ccccc1
InChIInChI=1S/C18H23NO4/c20-17-15(10-13-4-2-1-3-5-13)16(18(21)22)12-19(17)11-14-6-8-23-9-7-14/h1-5,14-16H,6-12H2,(H,21,22)
InChIKeyGGAQEJCOONHJON-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.81
Rot. Bonds5

About 4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 138523452) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID138523452
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2CCOCC2)C(=O)C1Cc1ccccc1
InChIInChI=1S/C18H23NO4/c20-17-15(10-13-4-2-1-3-5-13)16(18(21)22)12-19(17)11-14-6-8-23-9-7-14/h1-5,14-16H,6-12H2,(H,21,22)
InChIKeyGGAQEJCOONHJON-UHFFFAOYSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid (CID 138523452) is 4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CN(CC2CCOCC2)C(=O)C1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is GGAQEJCOONHJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-17-15(10-13-4-2-1-3-5-13)16(18(21)22)12-19(17)11-14-6-8-23-9-7-14/h1-5,14-16H,6-12H2,(H,21,22).
What are the key properties of 4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138523452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).