3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid

C15H19N3O3 — CID 154780576

IUPAC3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid
SMILESCC1CN(CCC(=O)O)CCN1c1nc2ccccc2o1
InChIInChI=1S/C15H19N3O3/c1-11-10-17(7-6-14(19)20)8-9-18(11)15-16-12-4-2-3-5-13(12)21-15/h2-5,11H,6-10H2,1H3,(H,19,20)
InChIKeyFIJTUPVQKKVIDC-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.81
Rot. Bonds4

About 3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid

3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid (PubChem CID 154780576) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid
PubChem CID154780576
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid
SMILESCC1CN(CCC(=O)O)CCN1c1nc2ccccc2o1
InChIInChI=1S/C15H19N3O3/c1-11-10-17(7-6-14(19)20)8-9-18(11)15-16-12-4-2-3-5-13(12)21-15/h2-5,11H,6-10H2,1H3,(H,19,20)
InChIKeyFIJTUPVQKKVIDC-UHFFFAOYSA-N
XLogP1.81
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 146141686
(3S,6R)-1-(1,3-benzoxazol-2-yl)-6-methylpiperidine-3-carboxamide
CID 94196147
2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-benzoxazole
CID 141201489
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
1-(1,3-benzoxazol-2-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114427658
2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid
CID 66444499
1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 54895616
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
1-(1,3-benzoxazol-2-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidine-2-carboxamide
CID 18340171
3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid
CID 119190939
(2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid
CID 97055425
[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid (CID 154780576) is 3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid is CC1CN(CCC(=O)O)CCN1c1nc2ccccc2o1.
What is the InChIKey of 3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid?
The InChIKey is FIJTUPVQKKVIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11-10-17(7-6-14(19)20)8-9-18(11)15-16-12-4-2-3-5-13(12)21-15/h2-5,11H,6-10H2,1H3,(H,19,20).
What are the key properties of 3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid?
3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 154780576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).