3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid

C13H24N2O2 — CID 79407238

IUPAC3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1CCN(CC2CC2)CC1
InChIInChI=1S/C13H24N2O2/c1-10(13(16)17)11(2)15-7-5-14(6-8-15)9-12-3-4-12/h10-12H,3-9H2,1-2H3,(H,16,17)
InChIKeyNEHRBPKLJLGVQK-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.12
Rot. Bonds5

About 3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid

3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid (PubChem CID 79407238) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid
PubChem CID79407238
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1CCN(CC2CC2)CC1
InChIInChI=1S/C13H24N2O2/c1-10(13(16)17)11(2)15-7-5-14(6-8-15)9-12-3-4-12/h10-12H,3-9H2,1-2H3,(H,16,17)
InChIKeyNEHRBPKLJLGVQK-UHFFFAOYSA-N
XLogP1.12
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]butanoic acid
CID 79407898
3-(4-hydroxypiperidin-1-yl)-2-methylbutanoic acid
CID 79407467
3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid
CID 79413725
methyl 2-[4-(cyclopropylmethyl)piperazin-1-yl]propanoate
CID 60965667
3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid
CID 79407769
2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid
CID 79414773
2-[4-(cyclopentylmethyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 163344457
(4-propan-2-ylpiperazin-1-yl)-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 166021048
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110708612
5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 55157332
2-methyl-3-[4-(methylcarbamoyl)piperidin-1-yl]butanoic acid
CID 79406833
1-(cyclopropylmethyl)-4-(2-methylpropyl)piperazine
CID 59603480

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid (CID 79407238) is 3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid is CC(C(=O)O)C(C)N1CCN(CC2CC2)CC1.
What is the InChIKey of 3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid?
The InChIKey is NEHRBPKLJLGVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-10(13(16)17)11(2)15-7-5-14(6-8-15)9-12-3-4-12/h10-12H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid?
3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid has a molecular weight of 240.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 79407238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).