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

C12H24N2O2 — CID 62104961

IUPAC3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid
SMILESCCC(C)CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H24N2O2/c1-3-11(2)10-14-8-6-13(7-9-14)5-4-12(15)16/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyRVSPYRUXRHESBC-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.12
Rot. Bonds6

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

3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid (PubChem CID 62104961) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid
PubChem CID62104961
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid
SMILESCCC(C)CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H24N2O2/c1-3-11(2)10-14-8-6-13(7-9-14)5-4-12(15)16/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyRVSPYRUXRHESBC-UHFFFAOYSA-N
XLogP1.12
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62691648
1-methyl-4-[(2S)-2-methylbutyl]piperazine
CID 130224614
3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61188640
1-(2-bromoethyl)-4-(2-methylbutyl)piperazine
CID 80674253
tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol
CID 22071895
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
1-(2-methylbutyl)piperidine-4-carboxylic acid
CID 62104958
3-[4-(2-methylbutyl)piperazin-1-yl]propan-1-amine
CID 62104734
3-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 43397033
3-[4-(3-methylbutan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61185961
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane
CID 80667299

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid (CID 62104961) is 3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid is CCC(C)CN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid?
The InChIKey is RVSPYRUXRHESBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-11(2)10-14-8-6-13(7-9-14)5-4-12(15)16/h11H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid?
3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid has a molecular weight of 228.34 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62104961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).