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

C12H21NO2 — CID 77074834

IUPACmethyl 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(C)CC1
InChIInChI=1S/C12H21NO2/c1-10-4-7-13(8-5-10)9-6-11(2)12(14)15-3/h6,10H,4-5,7-9H2,1-3H3
InChIKeyPFWIFTFKLBTACP-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.84
Rot. Bonds3

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

methyl 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoate (PubChem CID 77074834) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoate
PubChem CID77074834
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(C)CC1
InChIInChI=1S/C12H21NO2/c1-10-4-7-13(8-5-10)9-6-11(2)12(14)15-3/h6,10H,4-5,7-9H2,1-3H3
InChIKeyPFWIFTFKLBTACP-UHFFFAOYSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.84
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-methylpiperidin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoate (CID 77074834) is methyl 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoate is COC(=O)C(C)=CCN1CCC(C)CC1.
What is the InChIKey of methyl 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoate?
The InChIKey is PFWIFTFKLBTACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10-4-7-13(8-5-10)9-6-11(2)12(14)15-3/h6,10H,4-5,7-9H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoate?
methyl 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoate has a molecular weight of 211.30 g/mol, XLogP of 1.84, 3 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-methylpiperidin-1-yl)but-2-enoate is sourced from PubChem (CID 77074834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).