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

C18H23NO3 — CID 159852596

IUPAC[2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate
SMILES[2H]C([2H])(OC(=O)c1ccccc1)C([2H])([2H])C1CCN(C(=O)/C=C/C)CC1
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+/i11D2,14D2
InChIKeyBVTZTFHPIMGSQU-CBISVJSASA-N
MW305.41 g/mol
LogP3.05
Rot. Bonds5

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

[2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate (PubChem CID 159852596) has the molecular formula C18H23NO3 and a molecular weight of 305.41 g/mol. Its IUPAC name is [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate.

Molecular Properties

Compound Name[2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate
PubChem CID159852596
Molecular FormulaC18H23NO3
Molecular Weight305.41 g/mol
Exact Mass305.19
IUPAC Name[2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate
SMILES[2H]C([2H])(OC(=O)c1ccccc1)C([2H])([2H])C1CCN(C(=O)/C=C/C)CC1
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+/i11D2,14D2
InChIKeyBVTZTFHPIMGSQU-CBISVJSASA-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 ≤ 500305.41
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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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate?
The IUPAC name of [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate (CID 159852596) is [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate.
What is the SMILES notation for [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate?
The canonical SMILES for [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate is [2H]C([2H])(OC(=O)c1ccccc1)C([2H])([2H])C1CCN(C(=O)/C=C/C)CC1.
What is the InChIKey of [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate?
The InChIKey is BVTZTFHPIMGSQU-CBISVJSASA-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+/i11D2,14D2.
What are the key properties of [2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate?
[2-[1-[(E)-but-2-enoyl]piperidin-4-yl]-1,1,2,2-tetradeuterioethyl] benzoate has a molecular weight of 305.41 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]-1,1,2,2-tetradeuterioethyl] benzoate is sourced from PubChem (CID 159852596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).