1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C19H26N2O4 — CID 171108908

IUPAC1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1cc(C)c(OC2CCNCC2)c(CN2C(=O)CCC2C(=O)O)c1
InChIInChI=1S/C19H26N2O4/c1-12-9-13(2)18(25-15-5-7-20-8-6-15)14(10-12)11-21-16(19(23)24)3-4-17(21)22/h9-10,15-16,20H,3-8,11H2,1-2H3,(H,23,24)
InChIKeyJOIYJLXBETWFKG-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.01
Rot. Bonds5

About 1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 171108908) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID171108908
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1cc(C)c(OC2CCNCC2)c(CN2C(=O)CCC2C(=O)O)c1
InChIInChI=1S/C19H26N2O4/c1-12-9-13(2)18(25-15-5-7-20-8-6-15)14(10-12)11-21-16(19(23)24)3-4-17(21)22/h9-10,15-16,20H,3-8,11H2,1-2H3,(H,23,24)
InChIKeyJOIYJLXBETWFKG-UHFFFAOYSA-N
XLogP2.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 171108908) is 1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is Cc1cc(C)c(OC2CCNCC2)c(CN2C(=O)CCC2C(=O)O)c1.
What is the InChIKey of 1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is JOIYJLXBETWFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-12-9-13(2)18(25-15-5-7-20-8-6-15)14(10-12)11-21-16(19(23)24)3-4-17(21)22/h9-10,15-16,20H,3-8,11H2,1-2H3,(H,23,24).
What are the key properties of 1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-2-piperidin-4-yloxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 171108908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).