3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid

C13H25N3O3 — CID 61182383

IUPAC3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCCCC(C)NC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-3-4-11(2)14-13(19)16-9-7-15(8-10-16)6-5-12(17)18/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyIWYPGNNHLYXPJM-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.98
Rot. Bonds6

About 3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid

3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid (PubChem CID 61182383) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
PubChem CID61182383
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCCCC(C)NC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-3-4-11(2)14-13(19)16-9-7-15(8-10-16)6-5-12(17)18/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyIWYPGNNHLYXPJM-UHFFFAOYSA-N
XLogP0.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61188640
3-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 43522243
3-[4-(3-methylbutan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61185961
N-pentan-2-ylazepane-1-carboxamide
CID 115583076
3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62691648
2-[(4-propylpiperazine-1-carbonyl)amino]propanoic acid
CID 61188565
N-propan-2-yl-4-propylpiperazine-1-carboxamide
CID 17185062
3-[4-(methylcarbamoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 138985460
N-[(2S)-1-methoxypropan-2-yl]-4-propylpiperazine-1-carboxamide
CID 97098734
5-amino-5-oxo-2-[(4-propylpiperazine-1-carbonyl)amino]pentanoic acid
CID 61188919
5-(piperidine-1-carbonylamino)hexanoic acid
CID 82854268
3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid
CID 110834607

Frequently Asked Questions

What is the IUPAC name of 3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid (CID 61182383) is 3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid is CCCC(C)NC(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is IWYPGNNHLYXPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-3-4-11(2)14-13(19)16-9-7-15(8-10-16)6-5-12(17)18/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid?
3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 61182383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).