ethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate

C20H27NO3 — CID 23724078

IUPACethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)C=C(C)C)C1
InChIInChI=1S/C20H27NO3/c1-4-24-19(23)20(14-17-9-6-5-7-10-17)11-8-12-21(15-20)18(22)13-16(2)3/h5-7,9-10,13H,4,8,11-12,14-15H2,1-3H3
InChIKeyWDVOTZRHIQBPHX-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.37
Rot. Bonds5

About ethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate

ethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate (PubChem CID 23724078) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate
PubChem CID23724078
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nameethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)C=C(C)C)C1
InChIInChI=1S/C20H27NO3/c1-4-24-19(23)20(14-17-9-6-5-7-10-17)11-8-12-21(15-20)18(22)13-16(2)3/h5-7,9-10,13H,4,8,11-12,14-15H2,1-3H3
InChIKeyWDVOTZRHIQBPHX-UHFFFAOYSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate (CID 23724078) is ethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)C=C(C)C)C1.
What is the InChIKey of ethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate?
The InChIKey is WDVOTZRHIQBPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-24-19(23)20(14-17-9-6-5-7-10-17)11-8-12-21(15-20)18(22)13-16(2)3/h5-7,9-10,13H,4,8,11-12,14-15H2,1-3H3.
What are the key properties of ethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate?
ethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-(3-methylbut-2-enoyl)piperidine-3-carboxylate is sourced from PubChem (CID 23724078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).