3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid

C13H24N2O4 — CID 112519900

IUPAC3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid
SMILESCOCC(C(=O)O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C13H24N2O4/c1-10(2)8-12(16)15-6-4-14(5-7-15)11(9-19-3)13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)
InChIKeyJBRWTHQVTPRMIZ-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.28
Rot. Bonds6

About 3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid

3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid (PubChem CID 112519900) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid
PubChem CID112519900
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid
SMILESCOCC(C(=O)O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C13H24N2O4/c1-10(2)8-12(16)15-6-4-14(5-7-15)11(9-19-3)13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)
InChIKeyJBRWTHQVTPRMIZ-UHFFFAOYSA-N
XLogP0.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyclopropylpiperazin-1-yl)-3-methoxypropanoic acid
CID 103224616
3-methoxy-2-(1-oxo-1,4-thiazinan-4-yl)propanoic acid
CID 103224633
3-methoxy-2-(4-methoxypiperidin-1-yl)propanoic acid
CID 103224529
(3R)-1-[4-[(2R)-1-methoxypropan-2-yl]piperazin-1-yl]-3-methylpentan-1-one
CID 100704548
2-(8-azaspiro[4.5]decan-8-yl)-3-methoxypropanoic acid
CID 103224740
3-methyl-1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
CID 178000232
methyl 4-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817694
2-(3-ethoxypiperidin-1-yl)-3-methoxypropanoic acid
CID 103224650
2-(5-azaspiro[2.3]hexan-5-yl)-3-methoxypropanoic acid
CID 81082367
2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid
CID 103224888
2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid
CID 107405187
3-methoxy-2-(3-methylpyrrolidin-1-yl)propanoic acid
CID 103224568

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid (CID 112519900) is 3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid is COCC(C(=O)O)N1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid?
The InChIKey is JBRWTHQVTPRMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-10(2)8-12(16)15-6-4-14(5-7-15)11(9-19-3)13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid?
3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[4-(3-methylbutanoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 112519900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).