(E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid

C17H24N2O2 — CID 80637473

IUPAC(E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)(C)C1CCN(c2ccc(/C=C/C(=O)O)cn2)CC1
InChIInChI=1S/C17H24N2O2/c1-17(2,3)14-8-10-19(11-9-14)15-6-4-13(12-18-15)5-7-16(20)21/h4-7,12,14H,8-11H2,1-3H3,(H,20,21)/b7-5+
InChIKeyPEFZKPQUJIXZQP-FNORWQNLSA-N
MW288.39 g/mol
LogP3.44
Rot. Bonds3

About (E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 80637473) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID80637473
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)(C)C1CCN(c2ccc(/C=C/C(=O)O)cn2)CC1
InChIInChI=1S/C17H24N2O2/c1-17(2,3)14-8-10-19(11-9-14)15-6-4-13(12-18-15)5-7-16(20)21/h4-7,12,14H,8-11H2,1-3H3,(H,20,21)/b7-5+
InChIKeyPEFZKPQUJIXZQP-FNORWQNLSA-N
XLogP3.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
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 (E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 80637473) is (E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid is CC(C)(C)C1CCN(c2ccc(/C=C/C(=O)O)cn2)CC1.
What is the InChIKey of (E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PEFZKPQUJIXZQP-FNORWQNLSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-17(2,3)14-8-10-19(11-9-14)15-6-4-13(12-18-15)5-7-16(20)21/h4-7,12,14H,8-11H2,1-3H3,(H,20,21)/b7-5+.
What are the key properties of (E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 288.39 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80637473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).