2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid

C13H25N3O3 — CID 62693120

IUPAC2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCCC(C)CNC(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-4-10(2)9-14-13(19)16-7-5-15(6-8-16)11(3)12(17)18/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyHJEDYEPIPCHNAE-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.83
Rot. Bonds5

About 2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid

2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid (PubChem CID 62693120) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
PubChem CID62693120
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCCC(C)CNC(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-4-10(2)9-14-13(19)16-7-5-15(6-8-16)11(3)12(17)18/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyHJEDYEPIPCHNAE-UHFFFAOYSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62691648
4-methyl-N-(2-methylbutyl)piperidine-1-carboxamide
CID 116655598
2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 63960354
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273
2-[4-[4-(dimethylamino)butylcarbamoyl]piperazin-1-yl]propanoic acid
CID 62310718
2-[4-(oxan-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 63707581
2-[4-[(3-methylcyclopentyl)methylcarbamoyl]piperazin-1-yl]propanoic acid
CID 107414464
2-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62310705
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
2-(4-methoxycarbonylpiperazin-1-yl)propanoic acid
CID 62309651
2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid
CID 62311321
2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609252

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid (CID 62693120) is 2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid is CCC(C)CNC(=O)N1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is HJEDYEPIPCHNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-4-10(2)9-14-13(19)16-7-5-15(6-8-16)11(3)12(17)18/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid?
2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62693120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).