3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid

C14H19NO2 — CID 80524049

IUPAC3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(C(=O)O)(c2ccncc2)C1
InChIInChI=1S/C14H19NO2/c1-3-13(4-2)9-14(10-13,12(16)17)11-5-7-15-8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyZUTLTMBLCLCKDF-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.00
Rot. Bonds4

About 3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid

3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid (PubChem CID 80524049) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid
PubChem CID80524049
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(C(=O)O)(c2ccncc2)C1
InChIInChI=1S/C14H19NO2/c1-3-13(4-2)9-14(10-13,12(16)17)11-5-7-15-8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyZUTLTMBLCLCKDF-UHFFFAOYSA-N
XLogP3.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid (CID 80524049) is 3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid is CCC1(CC)CC(C(=O)O)(c2ccncc2)C1.
What is the InChIKey of 3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid?
The InChIKey is ZUTLTMBLCLCKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-13(4-2)9-14(10-13,12(16)17)11-5-7-15-8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,16,17).
What are the key properties of 3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid?
3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid has a molecular weight of 233.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 80524049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).