methyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate

C13H23NO3 — CID 77074137

IUPACmethyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate
SMILESCOCC1CCN(CC=C(C)C(=O)OC)CC1
InChIInChI=1S/C13H23NO3/c1-11(13(15)17-3)4-7-14-8-5-12(6-9-14)10-16-2/h4,12H,5-10H2,1-3H3
InChIKeyJDNNQDGTJXPFQR-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.46
Rot. Bonds5

About methyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate

methyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate (PubChem CID 77074137) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate
PubChem CID77074137
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate
SMILESCOCC1CCN(CC=C(C)C(=O)OC)CC1
InChIInChI=1S/C13H23NO3/c1-11(13(15)17-3)4-7-14-8-5-12(6-9-14)10-16-2/h4,12H,5-10H2,1-3H3
InChIKeyJDNNQDGTJXPFQR-UHFFFAOYSA-N
XLogP1.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.46
H-Bond Donors ≤ 50
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 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate (CID 77074137) is methyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate is COCC1CCN(CC=C(C)C(=O)OC)CC1.
What is the InChIKey of methyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate?
The InChIKey is JDNNQDGTJXPFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-11(13(15)17-3)4-7-14-8-5-12(6-9-14)10-16-2/h4,12H,5-10H2,1-3H3.
What are the key properties of methyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate?
methyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate has a molecular weight of 241.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 77074137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).