methyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate

C13H24N2O2 — CID 77075287

IUPACmethyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate
SMILESCNCC1CCCN(CC=C(C)C(=O)OC)C1
InChIInChI=1S/C13H24N2O2/c1-11(13(16)17-3)6-8-15-7-4-5-12(10-15)9-14-2/h6,12,14H,4-5,7-10H2,1-3H3
InChIKeyPNIUORLNVOYMMH-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.04
Rot. Bonds5

About methyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate

methyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate (PubChem CID 77075287) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate
PubChem CID77075287
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate
SMILESCNCC1CCCN(CC=C(C)C(=O)OC)C1
InChIInChI=1S/C13H24N2O2/c1-11(13(16)17-3)6-8-15-7-4-5-12(10-15)9-14-2/h6,12,14H,4-5,7-10H2,1-3H3
InChIKeyPNIUORLNVOYMMH-UHFFFAOYSA-N
XLogP1.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate (CID 77075287) is methyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate is CNCC1CCCN(CC=C(C)C(=O)OC)C1.
What is the InChIKey of methyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate?
The InChIKey is PNIUORLNVOYMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-11(13(16)17-3)6-8-15-7-4-5-12(10-15)9-14-2/h6,12,14H,4-5,7-10H2,1-3H3.
What are the key properties of methyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate?
methyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate has a molecular weight of 240.35 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]but-2-enoate is sourced from PubChem (CID 77075287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).