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

C13H24N2O3 — CID 55056462

IUPAC3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid
SMILESCC(C)N1CCN(CC2(C(=O)O)CCOC2)CC1
InChIInChI=1S/C13H24N2O3/c1-11(2)15-6-4-14(5-7-15)9-13(12(16)17)3-8-18-10-13/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyRAPDNMKWLDGBAQ-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.50
Rot. Bonds4

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

3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid (PubChem CID 55056462) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid
PubChem CID55056462
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid
SMILESCC(C)N1CCN(CC2(C(=O)O)CCOC2)CC1
InChIInChI=1S/C13H24N2O3/c1-11(2)15-6-4-14(5-7-15)9-13(12(16)17)3-8-18-10-13/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyRAPDNMKWLDGBAQ-UHFFFAOYSA-N
XLogP0.50
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxolane-3-carboxylic acid
CID 55055360
3-[[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid
CID 62967578
3-[(3,3-Dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid
CID 55055172
3-[[2-(Dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid
CID 55055458
3-[[2-Methoxyethyl(1-methoxypropan-2-yl)amino]methyl]oxolane-3-carboxylic acid
CID 55055462
3-[(4-Cyclopropylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid
CID 55055798
3-[[4-(Cyclopropylmethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid
CID 55055894
3-[(2,3-Dimethylpiperidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 55055939
3-[(Dibutylamino)methyl]oxolane-3-carboxylic acid
CID 55056031
3-[(2-Ethylpiperidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 55056079
3-[[Cyclohexyl(ethyl)amino]methyl]oxolane-3-carboxylic acid
CID 55056173
3-[(4-Methoxypiperidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 55056174

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid (CID 55056462) is 3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid is CC(C)N1CCN(CC2(C(=O)O)CCOC2)CC1.
What is the InChIKey of 3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid?
The InChIKey is RAPDNMKWLDGBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-11(2)15-6-4-14(5-7-15)9-13(12(16)17)3-8-18-10-13/h11H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid?
3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 55056462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).