ethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate

C14H25N3O3 — CID 80549048

IUPACethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCCC(C(=O)NCCN)C1
InChIInChI=1S/C14H25N3O3/c1-2-20-13(18)6-4-10-17-9-3-5-12(11-17)14(19)16-8-7-15/h4,6,12H,2-3,5,7-11,15H2,1H3,(H,16,19)/b6-4+
InChIKeyJEONQZAQJYCNIO-GQCTYLIASA-N
MW283.37 g/mol
LogP-0.11
Rot. Bonds7

About ethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate

ethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate (PubChem CID 80549048) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate
PubChem CID80549048
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nameethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCCC(C(=O)NCCN)C1
InChIInChI=1S/C14H25N3O3/c1-2-20-13(18)6-4-10-17-9-3-5-12(11-17)14(19)16-8-7-15/h4,6,12H,2-3,5,7-11,15H2,1H3,(H,16,19)/b6-4+
InChIKeyJEONQZAQJYCNIO-GQCTYLIASA-N
XLogP-0.11
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate (CID 80549048) is ethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate is CCOC(=O)/C=C/CN1CCCC(C(=O)NCCN)C1.
What is the InChIKey of ethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate?
The InChIKey is JEONQZAQJYCNIO-GQCTYLIASA-N. The full InChI is InChI=1S/C14H25N3O3/c1-2-20-13(18)6-4-10-17-9-3-5-12(11-17)14(19)16-8-7-15/h4,6,12H,2-3,5,7-11,15H2,1H3,(H,16,19)/b6-4+.
What are the key properties of ethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate?
ethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate has a molecular weight of 283.37 g/mol, XLogP of -0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]but-2-enoate is sourced from PubChem (CID 80549048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).