5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride

C15H24ClNO3 — CID 6603572

IUPAC5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride
SMILESCc1oc(C(C)(C)C)c(CN2CCCC2)c1C(=O)O.Cl
InChIInChI=1S/C15H23NO3.ClH/c1-10-12(14(17)18)11(9-16-7-5-6-8-16)13(19-10)15(2,3)4;/h5-9H2,1-4H3,(H,17,18);1H
InChIKeyUENSHERLWNPHSO-UHFFFAOYSA-N
MW301.81 g/mol
LogP3.60
Rot. Bonds3

About 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride

5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride (PubChem CID 6603572) has the molecular formula C15H24ClNO3 and a molecular weight of 301.81 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride
PubChem CID6603572
Molecular FormulaC15H24ClNO3
Molecular Weight301.81 g/mol
Exact Mass301.14
IUPAC Name5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride
SMILESCc1oc(C(C)(C)C)c(CN2CCCC2)c1C(=O)O.Cl
InChIInChI=1S/C15H23NO3.ClH/c1-10-12(14(17)18)11(9-16-7-5-6-8-16)13(19-10)15(2,3)4;/h5-9H2,1-4H3,(H,17,18);1H
InChIKeyUENSHERLWNPHSO-UHFFFAOYSA-N
XLogP3.60
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.81
LogP ≤ 53.60
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-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride (CID 6603572) is 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride is Cc1oc(C(C)(C)C)c(CN2CCCC2)c1C(=O)O.Cl.
What is the InChIKey of 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride?
The InChIKey is UENSHERLWNPHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3.ClH/c1-10-12(14(17)18)11(9-16-7-5-6-8-16)13(19-10)15(2,3)4;/h5-9H2,1-4H3,(H,17,18);1H.
What are the key properties of 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride?
5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride has a molecular weight of 301.81 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 6603572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).