1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid

C18H25NO4 — CID 136573275

IUPAC1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(CN2CCC(C3CCCO3)C2C(=O)O)cc1
InChIInChI=1S/C18H25NO4/c1-2-22-14-7-5-13(6-8-14)12-19-10-9-15(17(19)18(20)21)16-4-3-11-23-16/h5-8,15-17H,2-4,9-12H2,1H3,(H,20,21)
InChIKeyZBFGEPDMNAIIJV-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.54
Rot. Bonds6

About 1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid

1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 136573275) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID136573275
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(CN2CCC(C3CCCO3)C2C(=O)O)cc1
InChIInChI=1S/C18H25NO4/c1-2-22-14-7-5-13(6-8-14)12-19-10-9-15(17(19)18(20)21)16-4-3-11-23-16/h5-8,15-17H,2-4,9-12H2,1H3,(H,20,21)
InChIKeyZBFGEPDMNAIIJV-UHFFFAOYSA-N
XLogP2.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid (CID 136573275) is 1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid is CCOc1ccc(CN2CCC(C3CCCO3)C2C(=O)O)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZBFGEPDMNAIIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-22-14-7-5-13(6-8-14)12-19-10-9-15(17(19)18(20)21)16-4-3-11-23-16/h5-8,15-17H,2-4,9-12H2,1H3,(H,20,21).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid?
1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 136573275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).