3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

C15H21NO2S — CID 77016538

IUPAC3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1(C)CCCN(Cc2ccc(C=CC(=O)O)s2)C1
InChIInChI=1S/C15H21NO2S/c1-15(2)8-3-9-16(11-15)10-13-5-4-12(19-13)6-7-14(17)18/h4-7H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyPXZSXSHLROPXOH-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.47
Rot. Bonds4

About 3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77016538) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77016538
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1(C)CCCN(Cc2ccc(C=CC(=O)O)s2)C1
InChIInChI=1S/C15H21NO2S/c1-15(2)8-3-9-16(11-15)10-13-5-4-12(19-13)6-7-14(17)18/h4-7H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyPXZSXSHLROPXOH-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-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (CID 77016538) is 3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is CC1(C)CCCN(Cc2ccc(C=CC(=O)O)s2)C1.
What is the InChIKey of 3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is PXZSXSHLROPXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-15(2)8-3-9-16(11-15)10-13-5-4-12(19-13)6-7-14(17)18/h4-7H,3,8-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-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-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77016538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).