ethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate

C14H24N2O3 — CID 142547801

IUPACethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/CN(C)C)CC1
InChIInChI=1S/C14H24N2O3/c1-4-19-14(18)12-7-10-16(11-8-12)13(17)6-5-9-15(2)3/h5-6,12H,4,7-11H2,1-3H3/b6-5+
InChIKeyGQKYKPQXIWFIPB-AATRIKPKSA-N
MW268.36 g/mol
LogP0.91
Rot. Bonds5

About ethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate (PubChem CID 142547801) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is ethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
PubChem CID142547801
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nameethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/CN(C)C)CC1
InChIInChI=1S/C14H24N2O3/c1-4-19-14(18)12-7-10-16(11-8-12)13(17)6-5-9-15(2)3/h5-6,12H,4,7-11H2,1-3H3/b6-5+
InChIKeyGQKYKPQXIWFIPB-AATRIKPKSA-N
XLogP0.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.91
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 ethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate (CID 142547801) is ethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C=C/CN(C)C)CC1.
What is the InChIKey of ethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate?
The InChIKey is GQKYKPQXIWFIPB-AATRIKPKSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-4-19-14(18)12-7-10-16(11-8-12)13(17)6-5-9-15(2)3/h5-6,12H,4,7-11H2,1-3H3/b6-5+.
What are the key properties of ethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 142547801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).