5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid

C13H21N3O3 — CID 55117077

IUPAC5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)CN1CCN(Cc2cc(C(=O)O)no2)CC1
InChIInChI=1S/C13H21N3O3/c1-10(2)8-15-3-5-16(6-4-15)9-11-7-12(13(17)18)14-19-11/h7,10H,3-6,8-9H2,1-2H3,(H,17,18)
InChIKeyZCJRYBCYASEDMA-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.15
Rot. Bonds5

About 5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid

5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 55117077) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID55117077
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)CN1CCN(Cc2cc(C(=O)O)no2)CC1
InChIInChI=1S/C13H21N3O3/c1-10(2)8-15-3-5-16(6-4-15)9-11-7-12(13(17)18)14-19-11/h7,10H,3-6,8-9H2,1-2H3,(H,17,18)
InChIKeyZCJRYBCYASEDMA-UHFFFAOYSA-N
XLogP1.15
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid (CID 55117077) is 5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid is CC(C)CN1CCN(Cc2cc(C(=O)O)no2)CC1.
What is the InChIKey of 5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is ZCJRYBCYASEDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10(2)8-15-3-5-16(6-4-15)9-11-7-12(13(17)18)14-19-11/h7,10H,3-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 55117077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).