3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C15H21NO2S — CID 76936260

IUPAC3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CCCN(Cc2sccc2C=CC(=O)O)C1C
InChIInChI=1S/C15H21NO2S/c1-11-4-3-8-16(12(11)2)10-14-13(7-9-19-14)5-6-15(17)18/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,17,18)
InChIKeyZZWQOZHQRLIKFL-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.47
Rot. Bonds4

About 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76936260) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76936260
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CCCN(Cc2sccc2C=CC(=O)O)C1C
InChIInChI=1S/C15H21NO2S/c1-11-4-3-8-16(12(11)2)10-14-13(7-9-19-14)5-6-15(17)18/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,17,18)
InChIKeyZZWQOZHQRLIKFL-UHFFFAOYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.47
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 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76936260) is 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is CC1CCCN(Cc2sccc2C=CC(=O)O)C1C.
What is the InChIKey of 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is ZZWQOZHQRLIKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-4-3-8-16(12(11)2)10-14-13(7-9-19-14)5-6-15(17)18/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 279.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76936260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).