(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid

C16H22N2O2 — CID 80634012

IUPAC(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1N1CCC(C)(C)CC1
InChIInChI=1S/C16H22N2O2/c1-12-10-13(4-5-14(19)20)11-17-15(12)18-8-6-16(2,3)7-9-18/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)/b5-4+
InChIKeyJYVHOKHORDTUKS-SNAWJCMRSA-N
MW274.36 g/mol
LogP3.11
Rot. Bonds3

About (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 80634012) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
PubChem CID80634012
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1N1CCC(C)(C)CC1
InChIInChI=1S/C16H22N2O2/c1-12-10-13(4-5-14(19)20)11-17-15(12)18-8-6-16(2,3)7-9-18/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)/b5-4+
InChIKeyJYVHOKHORDTUKS-SNAWJCMRSA-N
XLogP3.11
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.11
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-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid (CID 80634012) is (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cnc1N1CCC(C)(C)CC1.
What is the InChIKey of (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
The InChIKey is JYVHOKHORDTUKS-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-10-13(4-5-14(19)20)11-17-15(12)18-8-6-16(2,3)7-9-18/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)/b5-4+.
What are the key properties of (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80634012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).