5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid

C14H23NO3 — CID 602533

IUPAC5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid
SMILESCCN(CC)Cc1oc(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C14H23NO3/c1-6-15(7-2)9-11-10(13(16)17)8-12(18-11)14(3,4)5/h8H,6-7,9H2,1-5H3,(H,16,17)
InChIKeyKZVAPHZJHSDVOC-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.12
Rot. Bonds5

About 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid

5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid (PubChem CID 602533) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid
PubChem CID602533
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid
SMILESCCN(CC)Cc1oc(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C14H23NO3/c1-6-15(7-2)9-11-10(13(16)17)8-12(18-11)14(3,4)5/h8H,6-7,9H2,1-5H3,(H,16,17)
InChIKeyKZVAPHZJHSDVOC-UHFFFAOYSA-N
XLogP3.12
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid (CID 602533) is 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid is CCN(CC)Cc1oc(C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid?
The InChIKey is KZVAPHZJHSDVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-6-15(7-2)9-11-10(13(16)17)8-12(18-11)14(3,4)5/h8H,6-7,9H2,1-5H3,(H,16,17).
What are the key properties of 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid?
5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid is sourced from PubChem (CID 602533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).