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

C15H24ClNO3 — CID 2931068

IUPAC2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride
SMILESCc1oc(CC(C)C)c(CN2CCCC2)c1C(=O)O.Cl
InChIInChI=1S/C15H23NO3.ClH/c1-10(2)8-13-12(9-16-6-4-5-7-16)14(15(17)18)11(3)19-13;/h10H,4-9H2,1-3H3,(H,17,18);1H
InChIKeyZUPDPZNSHYTEKU-UHFFFAOYSA-N
MW301.81 g/mol
LogP3.50
Rot. Bonds5

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

2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride (PubChem CID 2931068) has the molecular formula C15H24ClNO3 and a molecular weight of 301.81 g/mol. Its IUPAC name is 2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride
PubChem CID2931068
Molecular FormulaC15H24ClNO3
Molecular Weight301.81 g/mol
Exact Mass301.14
IUPAC Name2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride
SMILESCc1oc(CC(C)C)c(CN2CCCC2)c1C(=O)O.Cl
InChIInChI=1S/C15H23NO3.ClH/c1-10(2)8-13-12(9-16-6-4-5-7-16)14(15(17)18)11(3)19-13;/h10H,4-9H2,1-3H3,(H,17,18);1H
InChIKeyZUPDPZNSHYTEKU-UHFFFAOYSA-N
XLogP3.50
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.81
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Tert-butyl)-2-methyl-4-(morpholinomethyl)furan-3-carboxylic acid hydrochloride
CID 2932104
4-Aminomethyl-5-isobutyl-2-methyl-furan-3-carboxylic acid hydrochloride
CID 2950061
5-tert-Butyl-2-methyl-4-morpholin-4-ylmethyl-furan-3-carboxylic acid
CID 672005
Cambridge id 7296140
CID 2933447
4-Diethylaminomethyl-5-isobutyl-2-methyl-furan-3-carboxylic acid
CID 769123
5-Tert-butyl-2-methyl-4-pyrrolidin-1-ylmethyl-furan-3-carboxylic acid hydrochloride
CID 6603572
5-tert-Butyl-2-methyl-4-pyrrolidin-1-ylmethyl-furan-3-carboxylic acid
CID 645233
5-Isobutyl-2-methyl-4-pyrrolidin-1-ylmethyl-furan-3-carboxylic acid
CID 645606
5-Isobutyl-2-methyl-4-morpholin-4-ylmethyl-furan-3-carboxylic acid
CID 784896
2-Methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid
CID 778069
5-tert-Butyl-4-diethylaminomethyl-2-methyl-furan-3-carboxylic acid
CID 795304
Cambridge id 7242997
CID 2931543

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride (CID 2931068) is 2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride is Cc1oc(CC(C)C)c(CN2CCCC2)c1C(=O)O.Cl.
What is the InChIKey of 2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride?
The InChIKey is ZUPDPZNSHYTEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3.ClH/c1-10(2)8-13-12(9-16-6-4-5-7-16)14(15(17)18)11(3)19-13;/h10H,4-9H2,1-3H3,(H,17,18);1H.
What are the key properties of 2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride?
2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride has a molecular weight of 301.81 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 2931068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).