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

C14H24N2O3 — CID 77100773

IUPACmethyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoate
SMILESCCC(=CCN1CCC(CC(N)=O)CC1)C(=O)OC
InChIInChI=1S/C14H24N2O3/c1-3-12(14(18)19-2)6-9-16-7-4-11(5-8-16)10-13(15)17/h6,11H,3-5,7-10H2,1-2H3,(H2,15,17)
InChIKeyGQCPNCLUOGBOGX-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.08
Rot. Bonds6

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

methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoate (PubChem CID 77100773) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoate
PubChem CID77100773
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Namemethyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoate
SMILESCCC(=CCN1CCC(CC(N)=O)CC1)C(=O)OC
InChIInChI=1S/C14H24N2O3/c1-3-12(14(18)19-2)6-9-16-7-4-11(5-8-16)10-13(15)17/h6,11H,3-5,7-10H2,1-2H3,(H2,15,17)
InChIKeyGQCPNCLUOGBOGX-UHFFFAOYSA-N
XLogP1.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.08
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-ethylbut-2-enoate?
The IUPAC name of methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoate (CID 77100773) is methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoate is CCC(=CCN1CCC(CC(N)=O)CC1)C(=O)OC.
What is the InChIKey of methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoate?
The InChIKey is GQCPNCLUOGBOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-3-12(14(18)19-2)6-9-16-7-4-11(5-8-16)10-13(15)17/h6,11H,3-5,7-10H2,1-2H3,(H2,15,17).
What are the key properties of methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoate?
methyl 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoate has a molecular weight of 268.36 g/mol, XLogP of 1.08, 6 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-ethylbut-2-enoate is sourced from PubChem (CID 77100773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).