3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid

C12H20N2O3 — CID 77005834

IUPAC3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid
SMILESCNC(=O)C1CCN(CC(C)=CC(=O)O)CC1
InChIInChI=1S/C12H20N2O3/c1-9(7-11(15)16)8-14-5-3-10(4-6-14)12(17)13-2/h7,10H,3-6,8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyRPYDPMOSOGNPGS-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.48
Rot. Bonds4

About 3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid

3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid (PubChem CID 77005834) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid
PubChem CID77005834
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid
SMILESCNC(=O)C1CCN(CC(C)=CC(=O)O)CC1
InChIInChI=1S/C12H20N2O3/c1-9(7-11(15)16)8-14-5-3-10(4-6-14)12(17)13-2/h7,10H,3-6,8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyRPYDPMOSOGNPGS-UHFFFAOYSA-N
XLogP0.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.48
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid (CID 77005834) is 3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid is CNC(=O)C1CCN(CC(C)=CC(=O)O)CC1.
What is the InChIKey of 3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid?
The InChIKey is RPYDPMOSOGNPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-9(7-11(15)16)8-14-5-3-10(4-6-14)12(17)13-2/h7,10H,3-6,8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid?
3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 77005834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).