2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid

C13H20N2O3 — CID 43585427

IUPAC2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid
SMILESCC(C)N1CCN(Cc2occc2C(=O)O)CC1
InChIInChI=1S/C13H20N2O3/c1-10(2)15-6-4-14(5-7-15)9-12-11(13(16)17)3-8-18-12/h3,8,10H,4-7,9H2,1-2H3,(H,16,17)
InChIKeyAUBGSMMHPUOPHA-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.50
Rot. Bonds4

About 2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid

2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid (PubChem CID 43585427) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid
PubChem CID43585427
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid
SMILESCC(C)N1CCN(Cc2occc2C(=O)O)CC1
InChIInChI=1S/C13H20N2O3/c1-10(2)15-6-4-14(5-7-15)9-12-11(13(16)17)3-8-18-12/h3,8,10H,4-7,9H2,1-2H3,(H,16,17)
InChIKeyAUBGSMMHPUOPHA-UHFFFAOYSA-N
XLogP1.50
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid (CID 43585427) is 2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid is CC(C)N1CCN(Cc2occc2C(=O)O)CC1.
What is the InChIKey of 2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid?
The InChIKey is AUBGSMMHPUOPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(2)15-6-4-14(5-7-15)9-12-11(13(16)17)3-8-18-12/h3,8,10H,4-7,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid?
2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43585427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).