3-[(2S)-2-methylpiperazin-1-yl]butanoic acid

C9H18N2O2 — CID 82755213

IUPAC3-[(2S)-2-methylpiperazin-1-yl]butanoic acid
SMILESCC(CC(=O)O)N1CCNC[C@@H]1C
InChIInChI=1S/C9H18N2O2/c1-7(5-9(12)13)11-4-3-10-6-8(11)2/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t7?,8-/m0/s1
InChIKeyOFXIYPFYDHQGTR-MQWKRIRWSA-N
MW186.25 g/mol
LogP0.14
Rot. Bonds3

About 3-[(2S)-2-methylpiperazin-1-yl]butanoic acid

3-[(2S)-2-methylpiperazin-1-yl]butanoic acid (PubChem CID 82755213) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-[(2S)-2-methylpiperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-methylpiperazin-1-yl]butanoic acid
PubChem CID82755213
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name3-[(2S)-2-methylpiperazin-1-yl]butanoic acid
SMILESCC(CC(=O)O)N1CCNC[C@@H]1C
InChIInChI=1S/C9H18N2O2/c1-7(5-9(12)13)11-4-3-10-6-8(11)2/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t7?,8-/m0/s1
InChIKeyOFXIYPFYDHQGTR-MQWKRIRWSA-N
XLogP0.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-propan-2-ylpiperazin-1-yl)butanoic acid
CID 112546820
2-methyl-3-[(2R)-2-methylpiperazin-1-yl]butanoic acid
CID 82761791
2-(2-methylpiperazin-1-yl)butanoic acid
CID 64663395
(2R)-2-methyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetic acid
CID 135347784
N-butan-2-yl-2-(2-methylpiperazin-1-yl)propanamide
CID 62671760
(2R)-2-methyl-1-[(2S)-pentan-2-yl]piperazine
CID 124680628
(2S)-2-methyl-1-propan-2-ylpiperazine;dihydrochloride
CID 57463733
N-methyl-2-[(2R)-2-methylpiperazin-1-yl]propanamide
CID 82761351
(2R)-1-(1-cyclopropylpropan-2-yl)-2-methylpiperazine;hydrochloride
CID 130908546
2-[(2R)-2-methylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 82755930
2-methyl-1-(4-phenylbutan-2-yl)piperazine
CID 64932306
2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128920292

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methylpiperazin-1-yl]butanoic acid?
The IUPAC name of 3-[(2S)-2-methylpiperazin-1-yl]butanoic acid (CID 82755213) is 3-[(2S)-2-methylpiperazin-1-yl]butanoic acid.
What is the SMILES notation for 3-[(2S)-2-methylpiperazin-1-yl]butanoic acid?
The canonical SMILES for 3-[(2S)-2-methylpiperazin-1-yl]butanoic acid is CC(CC(=O)O)N1CCNC[C@@H]1C.
What is the InChIKey of 3-[(2S)-2-methylpiperazin-1-yl]butanoic acid?
The InChIKey is OFXIYPFYDHQGTR-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-7(5-9(12)13)11-4-3-10-6-8(11)2/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t7?,8-/m0/s1.
What are the key properties of 3-[(2S)-2-methylpiperazin-1-yl]butanoic acid?
3-[(2S)-2-methylpiperazin-1-yl]butanoic acid has a molecular weight of 186.25 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methylpiperazin-1-yl]butanoic acid is sourced from PubChem (CID 82755213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).