(E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one

C14H24N2O3 — CID 135183405

IUPAC(E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one
SMILESCC(=O)/C=C/CN(C)CC(=O)N1CCCC(CO)C1
InChIInChI=1S/C14H24N2O3/c1-12(18)5-3-7-15(2)10-14(19)16-8-4-6-13(9-16)11-17/h3,5,13,17H,4,6-11H2,1-2H3/b5-3+
InChIKeyJEZYDYBKTXTZHY-HWKANZROSA-N
MW268.36 g/mol
LogP0.29
Rot. Bonds6

About (E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one

(E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one (PubChem CID 135183405) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is (E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one
PubChem CID135183405
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name(E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one
SMILESCC(=O)/C=C/CN(C)CC(=O)N1CCCC(CO)C1
InChIInChI=1S/C14H24N2O3/c1-12(18)5-3-7-15(2)10-14(19)16-8-4-6-13(9-16)11-17/h3,5,13,17H,4,6-11H2,1-2H3/b5-3+
InChIKeyJEZYDYBKTXTZHY-HWKANZROSA-N
XLogP0.29
TPSA60.85 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 ≤ 50.29
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 (E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one?
The IUPAC name of (E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one (CID 135183405) is (E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one?
The canonical SMILES for (E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one is CC(=O)/C=C/CN(C)CC(=O)N1CCCC(CO)C1.
What is the InChIKey of (E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one?
The InChIKey is JEZYDYBKTXTZHY-HWKANZROSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-12(18)5-3-7-15(2)10-14(19)16-8-4-6-13(9-16)11-17/h3,5,13,17H,4,6-11H2,1-2H3/b5-3+.
What are the key properties of (E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one?
(E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one has a molecular weight of 268.36 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one is sourced from PubChem (CID 135183405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).