methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate

C14H25NO2 — CID 77074247

IUPACmethyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate
SMILESCCCC1CCN(CC=C(C)C(=O)OC)CC1
InChIInChI=1S/C14H25NO2/c1-4-5-13-7-10-15(11-8-13)9-6-12(2)14(16)17-3/h6,13H,4-5,7-11H2,1-3H3
InChIKeyVZVFMAQWZCKSQZ-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.62
Rot. Bonds5

About methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate

methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate (PubChem CID 77074247) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate
PubChem CID77074247
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namemethyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate
SMILESCCCC1CCN(CC=C(C)C(=O)OC)CC1
InChIInChI=1S/C14H25NO2/c1-4-5-13-7-10-15(11-8-13)9-6-12(2)14(16)17-3/h6,13H,4-5,7-11H2,1-3H3
InChIKeyVZVFMAQWZCKSQZ-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
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 methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate (CID 77074247) is methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate is CCCC1CCN(CC=C(C)C(=O)OC)CC1.
What is the InChIKey of methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate?
The InChIKey is VZVFMAQWZCKSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-4-5-13-7-10-15(11-8-13)9-6-12(2)14(16)17-3/h6,13H,4-5,7-11H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate?
methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate has a molecular weight of 239.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(4-propylpiperidin-1-yl)but-2-enoate is sourced from PubChem (CID 77074247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).