[2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate

C18H23NO3 — CID 158345045

IUPAC[2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate
SMILES[2H]C([2H])(CC1CCN(C(=O)/C=C/C)CC1)OC(=O)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-2-6-17(20)19-12-9-15(10-13-19)11-14-22-18(21)16-7-4-3-5-8-16/h2-8,15H,9-14H2,1H3/b6-2+/i14D2
InChIKeyBVTZTFHPIMGSQU-JIBWDDNCSA-N
MW303.40 g/mol
LogP3.05
Rot. Bonds5

About [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate

[2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate (PubChem CID 158345045) has the molecular formula C18H23NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate.

Molecular Properties

Compound Name[2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate
PubChem CID158345045
Molecular FormulaC18H23NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate
SMILES[2H]C([2H])(CC1CCN(C(=O)/C=C/C)CC1)OC(=O)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-2-6-17(20)19-12-9-15(10-13-19)11-14-22-18(21)16-7-4-3-5-8-16/h2-8,15H,9-14H2,1H3/b6-2+/i14D2
InChIKeyBVTZTFHPIMGSQU-JIBWDDNCSA-N
XLogP3.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.05
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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Related Compounds

[2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate
CID 159852596
tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate
CID 155269118
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 76886188
[1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate
CID 155272482
1-[3-(aminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 76933146
1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid
CID 24698061
[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl] benzoate
CID 14033062
[4-(2-hydroxyethyl)piperidin-1-yl] benzoate
CID 126581762
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-en-1-one
CID 71093012
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate
CID 162054470
(2E,4E)-5-amino-1-(4-methoxypiperidin-1-yl)-4-methyl-5-phenylpenta-2,4-dien-1-one
CID 146373229

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate?
The IUPAC name of [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate (CID 158345045) is [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate.
What is the SMILES notation for [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate?
The canonical SMILES for [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate is [2H]C([2H])(CC1CCN(C(=O)/C=C/C)CC1)OC(=O)c1ccccc1.
What is the InChIKey of [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate?
The InChIKey is BVTZTFHPIMGSQU-JIBWDDNCSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-6-17(20)19-12-9-15(10-13-19)11-14-22-18(21)16-7-4-3-5-8-16/h2-8,15H,9-14H2,1H3/b6-2+/i14D2.
What are the key properties of [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate?
[2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate has a molecular weight of 303.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1-dideuterioethyl] benzoate is sourced from PubChem (CID 158345045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).