3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid

C13H24N2O2S — CID 114269978

IUPAC3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid
SMILESCSC1(CN2CCN(CCC(=O)O)CC2)CCC1
InChIInChI=1S/C13H24N2O2S/c1-18-13(4-2-5-13)11-15-9-7-14(8-10-15)6-3-12(16)17/h2-11H2,1H3,(H,16,17)
InChIKeyQOJWKALJJUELPM-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.36
Rot. Bonds6

About 3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid

3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 114269978) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID114269978
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid
SMILESCSC1(CN2CCN(CCC(=O)O)CC2)CCC1
InChIInChI=1S/C13H24N2O2S/c1-18-13(4-2-5-13)11-15-9-7-14(8-10-15)6-3-12(16)17/h2-11H2,1H3,(H,16,17)
InChIKeyQOJWKALJJUELPM-UHFFFAOYSA-N
XLogP1.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 115025049
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CID 82323105
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1-[(1-methylsulfanylcyclohexyl)methyl]piperazine
CID 82510061
hydrazine;3-piperidin-1-ylpropanoic acid
CID 161275938
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CID 21128423
3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid
CID 82323042
3-[4-[2-(1-aminocyclopentyl)acetyl]piperazin-1-yl]propanoic acid
CID 64677360
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
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CID 43522243

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid (CID 114269978) is 3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid is CSC1(CN2CCN(CCC(=O)O)CC2)CCC1.
What is the InChIKey of 3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is QOJWKALJJUELPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-18-13(4-2-5-13)11-15-9-7-14(8-10-15)6-3-12(16)17/h2-11H2,1H3,(H,16,17).
What are the key properties of 3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 272.41 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-methylsulfanylcyclobutyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 114269978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).