2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid

C14H27N3O2 — CID 82323085

IUPAC2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
SMILESCC(CN1CCN(CCN2CCCC2)CC1)C(=O)O
InChIInChI=1S/C14H27N3O2/c1-13(14(18)19)12-17-10-8-16(9-11-17)7-6-15-4-2-3-5-15/h13H,2-12H2,1H3,(H,18,19)
InChIKeyOMLXPJPDKQIBML-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.42
Rot. Bonds6

About 2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid

2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid (PubChem CID 82323085) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
PubChem CID82323085
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
SMILESCC(CN1CCN(CCN2CCCC2)CC1)C(=O)O
InChIInChI=1S/C14H27N3O2/c1-13(14(18)19)12-17-10-8-16(9-11-17)7-6-15-4-2-3-5-15/h13H,2-12H2,1H3,(H,18,19)
InChIKeyOMLXPJPDKQIBML-UHFFFAOYSA-N
XLogP0.42
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propanoic acid
CID 51704160
2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid
CID 63009103
2-methyl-3-morpholin-4-ylpropanoic acid;hydrochloride
CID 6603192
2-methyl-5-pyrrolidin-1-ylpentanoic acid
CID 104686947
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 62312460
5-(azepan-1-yl)-2-methylpentanoic acid
CID 104686956
3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid
CID 107405121
2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323010
3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid
CID 82323016
2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid
CID 64916286
3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
CID 107913267

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid (CID 82323085) is 2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid is CC(CN1CCN(CCN2CCCC2)CC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid?
The InChIKey is OMLXPJPDKQIBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-13(14(18)19)12-17-10-8-16(9-11-17)7-6-15-4-2-3-5-15/h13H,2-12H2,1H3,(H,18,19).
What are the key properties of 2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid?
2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid has a molecular weight of 269.39 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 82323085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).