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

C13H22N2O3 — CID 77076421

IUPACmethyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(CC(N)=O)CC1
InChIInChI=1S/C13H22N2O3/c1-10(13(17)18-2)3-6-15-7-4-11(5-8-15)9-12(14)16/h3,11H,4-9H2,1-2H3,(H2,14,16)
InChIKeyMOTJGTNBFRLTEL-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.69
Rot. Bonds5

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

methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate (PubChem CID 77076421) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate
PubChem CID77076421
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(CC(N)=O)CC1
InChIInChI=1S/C13H22N2O3/c1-10(13(17)18-2)3-6-15-7-4-11(5-8-15)9-12(14)16/h3,11H,4-9H2,1-2H3,(H2,14,16)
InChIKeyMOTJGTNBFRLTEL-UHFFFAOYSA-N
XLogP0.69
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.69
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 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate (CID 77076421) is methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CCC(CC(N)=O)CC1.
What is the InChIKey of methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate?
The InChIKey is MOTJGTNBFRLTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10(13(17)18-2)3-6-15-7-4-11(5-8-15)9-12(14)16/h3,11H,4-9H2,1-2H3,(H2,14,16).
What are the key properties of methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate?
methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 77076421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).