2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid

C12H16N2O4 — CID 63600974

IUPAC2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid
SMILESCCC1C(=O)NCCN1Cc1occc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-2-9-11(15)13-4-5-14(9)7-10-8(12(16)17)3-6-18-10/h3,6,9H,2,4-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyPPZYKJCRCRZGBW-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.69
Rot. Bonds4

About 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid

2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid (PubChem CID 63600974) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid
PubChem CID63600974
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid
SMILESCCC1C(=O)NCCN1Cc1occc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-2-9-11(15)13-4-5-14(9)7-10-8(12(16)17)3-6-18-10/h3,6,9H,2,4-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyPPZYKJCRCRZGBW-UHFFFAOYSA-N
XLogP0.69
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid (CID 63600974) is 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid is CCC1C(=O)NCCN1Cc1occc1C(=O)O.
What is the InChIKey of 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid?
The InChIKey is PPZYKJCRCRZGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-9-11(15)13-4-5-14(9)7-10-8(12(16)17)3-6-18-10/h3,6,9H,2,4-5,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid?
2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 63600974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).