1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid

C13H26N2O2 — CID 21190957

IUPAC1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid
SMILESCC(C)CCN1CCN(C(C)C)CC1C(=O)O
InChIInChI=1S/C13H26N2O2/c1-10(2)5-6-14-7-8-15(11(3)4)9-12(14)13(16)17/h10-12H,5-9H2,1-4H3,(H,16,17)
InChIKeyIQSYNEOODCFJHY-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.51
Rot. Bonds5

About 1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid

1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid (PubChem CID 21190957) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid
PubChem CID21190957
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid
SMILESCC(C)CCN1CCN(C(C)C)CC1C(=O)O
InChIInChI=1S/C13H26N2O2/c1-10(2)5-6-14-7-8-15(11(3)4)9-12(14)13(16)17/h10-12H,5-9H2,1-4H3,(H,16,17)
InChIKeyIQSYNEOODCFJHY-UHFFFAOYSA-N
XLogP1.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid?
The IUPAC name of 1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid (CID 21190957) is 1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid is CC(C)CCN1CCN(C(C)C)CC1C(=O)O.
What is the InChIKey of 1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid?
The InChIKey is IQSYNEOODCFJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10(2)5-6-14-7-8-15(11(3)4)9-12(14)13(16)17/h10-12H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid?
1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid has a molecular weight of 242.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-4-propan-2-ylpiperazine-2-carboxylic acid is sourced from PubChem (CID 21190957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).