3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid

C13H24N2O2 — CID 103246512

IUPAC3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCC(C)N1CCCCC1
InChIInChI=1S/C13H24N2O2/c1-11(8-13(16)17)9-14-10-12(2)15-6-4-3-5-7-15/h8,12,14H,3-7,9-10H2,1-2H3,(H,16,17)
InChIKeyADSGQYBYPFVMRK-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.48
Rot. Bonds6

About 3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid

3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid (PubChem CID 103246512) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid
PubChem CID103246512
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCC(C)N1CCCCC1
InChIInChI=1S/C13H24N2O2/c1-11(8-13(16)17)9-14-10-12(2)15-6-4-3-5-7-15/h8,12,14H,3-7,9-10H2,1-2H3,(H,16,17)
InChIKeyADSGQYBYPFVMRK-UHFFFAOYSA-N
XLogP1.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-methyl-N-(2-piperidin-1-ylpropyl)prop-2-en-1-amine
CID 106437656
3-methyl-N-(2-piperidin-1-ylpropyl)but-2-en-1-amine
CID 106547014
3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid
CID 103245604
2-[4-[(2-piperidin-1-ylpropylamino)methyl]phenyl]acetic acid
CID 103246515
methyl 2,2-dimethyl-3-(2-piperidin-1-ylpropylamino)propanoate
CID 79623548
2-pyrrolidin-1-ylpropylurea
CID 112728366
N-(2-piperidin-1-ylpropyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957846
2-methyl-4-(2-piperidin-1-ylpropylamino)butan-2-ol
CID 79361764
2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid
CID 114898830
1-cyano-N-(2-piperidin-1-ylpropyl)cyclobutane-1-carboxamide
CID 78995285
N-[2-(azepan-1-yl)propyl]butan-1-amine
CID 62557297

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid (CID 103246512) is 3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid is CC(=CC(=O)O)CNCC(C)N1CCCCC1.
What is the InChIKey of 3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid?
The InChIKey is ADSGQYBYPFVMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-11(8-13(16)17)9-14-10-12(2)15-6-4-3-5-7-15/h8,12,14H,3-7,9-10H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid?
3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid has a molecular weight of 240.35 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid is sourced from PubChem (CID 103246512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).