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

C9H18N2O2 — CID 104977275

IUPAC2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid
SMILESCC(CN1CCN[C@@H](C)C1)C(=O)O
InChIInChI=1S/C9H18N2O2/c1-7(9(12)13)5-11-4-3-10-8(2)6-11/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t7?,8-/m0/s1
InChIKeyKWLKRVFSTINKEZ-MQWKRIRWSA-N
MW186.25 g/mol
LogP0.00
Rot. Bonds3

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

2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid (PubChem CID 104977275) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid
PubChem CID104977275
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid
SMILESCC(CN1CCN[C@@H](C)C1)C(=O)O
InChIInChI=1S/C9H18N2O2/c1-7(9(12)13)5-11-4-3-10-8(2)6-11/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t7?,8-/m0/s1
InChIKeyKWLKRVFSTINKEZ-MQWKRIRWSA-N
XLogP0.00
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 ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
CID 106484436
benzyl 2-methyl-3-[(3R)-3-methylpiperazin-1-yl]propanoate
CID 106484459
2-methyl-3-(3-methylpyrrolidin-1-yl)propanoic acid
CID 61225596
2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propan-1-ol
CID 104977369
1-[(3R)-3-methylpiperazin-1-yl]butan-2-ol
CID 104975632
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
3-methyl-1-(2-phenylpropyl)piperazine
CID 65416584
2-[(3R)-3-methylpiperazin-1-yl]-N-pentan-2-ylacetamide
CID 104975433
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropanoic acid
CID 114798284
(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propanoic acid
CID 51704160
1-ethoxy-3-(3-methylpiperazin-1-yl)propan-2-ol
CID 63554954
ethyl 2-(3-methylpiperazin-1-yl)acetate
CID 65450169

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid (CID 104977275) is 2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid is CC(CN1CCN[C@@H](C)C1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid?
The InChIKey is KWLKRVFSTINKEZ-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-7(9(12)13)5-11-4-3-10-8(2)6-11/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t7?,8-/m0/s1.
What are the key properties of 2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid?
2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid has a molecular weight of 186.25 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 104977275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).