(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid

C15H19NO3S — CID 104968414

IUPAC(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1sccc1/C=C/C(=O)O
InChIInChI=1S/C15H19NO3S/c1-10-4-3-5-11(2)16(10)15(19)14-12(8-9-20-14)6-7-13(17)18/h6-11H,3-5H2,1-2H3,(H,17,18)/b7-6+/t10-,11+
InChIKeyOKTLATARTFZYLL-XIUUEPKSSA-N
MW293.39 g/mol
LogP3.25
Rot. Bonds3

About (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 104968414) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID104968414
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1sccc1/C=C/C(=O)O
InChIInChI=1S/C15H19NO3S/c1-10-4-3-5-11(2)16(10)15(19)14-12(8-9-20-14)6-7-13(17)18/h6-11H,3-5H2,1-2H3,(H,17,18)/b7-6+/t10-,11+
InChIKeyOKTLATARTFZYLL-XIUUEPKSSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.25
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-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid (CID 104968414) is (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid is C[C@@H]1CCC[C@H](C)N1C(=O)c1sccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is OKTLATARTFZYLL-XIUUEPKSSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10-4-3-5-11(2)16(10)15(19)14-12(8-9-20-14)6-7-13(17)18/h6-11H,3-5H2,1-2H3,(H,17,18)/b7-6+/t10-,11+.
What are the key properties of (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 104968414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).