5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid

C12H17NO4 — CID 103356685

IUPAC5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN2CCC(C)(O)C2)cc1C(=O)O
InChIInChI=1S/C12H17NO4/c1-8-10(11(14)15)5-9(17-8)6-13-4-3-12(2,16)7-13/h5,16H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyFGEMQXNEHPQLIO-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.24
Rot. Bonds3

About 5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid

5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 103356685) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID103356685
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN2CCC(C)(O)C2)cc1C(=O)O
InChIInChI=1S/C12H17NO4/c1-8-10(11(14)15)5-9(17-8)6-13-4-3-12(2,16)7-13/h5,16H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyFGEMQXNEHPQLIO-UHFFFAOYSA-N
XLogP1.24
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid
CID 43477377
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
CID 43586208
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
CID 62889473
2-methyl-5-[(2-oxoimidazolidin-1-yl)methyl]furan-3-carboxylic acid
CID 61023796
5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-2-methylfuran-3-carbohydrazide
CID 63574155
5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-2-methylfuran-3-carboxylic acid
CID 63014328
5-[(4-ethoxypiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 61218614
5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 54907820
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 43477336
5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 62124826
5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103356638
5-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 22108050

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid (CID 103356685) is 5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN2CCC(C)(O)C2)cc1C(=O)O.
What is the InChIKey of 5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is FGEMQXNEHPQLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-10(11(14)15)5-9(17-8)6-13-4-3-12(2,16)7-13/h5,16H,3-4,6-7H2,1-2H3,(H,14,15).
What are the key properties of 5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 103356685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).