1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C25H26N2O6 — CID 68804802

IUPAC1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1C(Oc2ccccc2C#N)CN(C(=O)c2ccccc2)C1C(=O)O
InChIInChI=1S/C25H26N2O6/c1-25(2,3)33-21(28)13-18-20(32-19-12-8-7-11-17(19)14-26)15-27(22(18)24(30)31)23(29)16-9-5-4-6-10-16/h4-12,18,20,22H,13,15H2,1-3H3,(H,30,31)
InChIKeyXWNAKXLXACFIHI-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.26
Rot. Bonds6

About 1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid

1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 68804802) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID68804802
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1C(Oc2ccccc2C#N)CN(C(=O)c2ccccc2)C1C(=O)O
InChIInChI=1S/C25H26N2O6/c1-25(2,3)33-21(28)13-18-20(32-19-12-8-7-11-17(19)14-26)15-27(22(18)24(30)31)23(29)16-9-5-4-6-10-16/h4-12,18,20,22H,13,15H2,1-3H3,(H,30,31)
InChIKeyXWNAKXLXACFIHI-UHFFFAOYSA-N
XLogP3.26
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 68804802) is 1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)CC1C(Oc2ccccc2C#N)CN(C(=O)c2ccccc2)C1C(=O)O.
What is the InChIKey of 1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XWNAKXLXACFIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-25(2,3)33-21(28)13-18-20(32-19-12-8-7-11-17(19)14-26)15-27(22(18)24(30)31)23(29)16-9-5-4-6-10-16/h4-12,18,20,22H,13,15H2,1-3H3,(H,30,31).
What are the key properties of 1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 450.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68804802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).