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

C15H23NO3 — CID 645233

IUPAC5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid
SMILESCc1oc(C(C)(C)C)c(CN2CCCC2)c1C(=O)O
InChIInChI=1S/C15H23NO3/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)
InChIKeyCNSVDEJTMAQHQU-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.18
Rot. Bonds3

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

5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid (PubChem CID 645233) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid
PubChem CID645233
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid
SMILESCc1oc(C(C)(C)C)c(CN2CCCC2)c1C(=O)O
InChIInChI=1S/C15H23NO3/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)
InChIKeyCNSVDEJTMAQHQU-UHFFFAOYSA-N
XLogP3.18
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Aminomethyl)-2,5-dimethyl-3-furoic acid
CID 686825
Cambridge id 7229598
CID 2931068
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
5-tert-Butyl-2-diethylaminomethyl-furan-3-carboxylic acid
CID 602533
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-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
5-(Tert-butyl)-2-((diethylamino)methyl)furan-3-carboxylic acid hydrochloride
CID 45074786

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid (CID 645233) is 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid is Cc1oc(C(C)(C)C)c(CN2CCCC2)c1C(=O)O.
What is the InChIKey of 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid?
The InChIKey is CNSVDEJTMAQHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/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).
What are the key properties of 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid?
5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 3.18, 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 is sourced from PubChem (CID 645233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).