5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid

C16H23N3O2 — CID 117467672

IUPAC5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCN1CCN(c2ccccc2C2CC(C(=O)O)CN2)CC1
InChIInChI=1S/C16H23N3O2/c1-18-6-8-19(9-7-18)15-5-3-2-4-13(15)14-10-12(11-17-14)16(20)21/h2-5,12,14,17H,6-11H2,1H3,(H,20,21)
InChIKeyNVBOFYYYIIVAAK-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.17
Rot. Bonds3

About 5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid

5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117467672) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117467672
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCN1CCN(c2ccccc2C2CC(C(=O)O)CN2)CC1
InChIInChI=1S/C16H23N3O2/c1-18-6-8-19(9-7-18)15-5-3-2-4-13(15)14-10-12(11-17-14)16(20)21/h2-5,12,14,17H,6-11H2,1H3,(H,20,21)
InChIKeyNVBOFYYYIIVAAK-UHFFFAOYSA-N
XLogP1.17
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid (CID 117467672) is 5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid is CN1CCN(c2ccccc2C2CC(C(=O)O)CN2)CC1.
What is the InChIKey of 5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NVBOFYYYIIVAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-18-6-8-19(9-7-18)15-5-3-2-4-13(15)14-10-12(11-17-14)16(20)21/h2-5,12,14,17H,6-11H2,1H3,(H,20,21).
What are the key properties of 5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117467672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).