3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid

C12H17NO4 — CID 102959446

IUPAC3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
SMILESCC1CCN(Cc2ccoc2C(=O)O)CC1O
InChIInChI=1S/C12H17NO4/c1-8-2-4-13(7-10(8)14)6-9-3-5-17-11(9)12(15)16/h3,5,8,10,14H,2,4,6-7H2,1H3,(H,15,16)
InChIKeyZCMOFYMHPTVKNM-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.18
Rot. Bonds3

About 3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid

3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 102959446) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
PubChem CID102959446
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
SMILESCC1CCN(Cc2ccoc2C(=O)O)CC1O
InChIInChI=1S/C12H17NO4/c1-8-2-4-13(7-10(8)14)6-9-3-5-17-11(9)12(15)16/h3,5,8,10,14H,2,4,6-7H2,1H3,(H,15,16)
InChIKeyZCMOFYMHPTVKNM-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]furan-2-carbohydrazide
CID 114683794
3-[(4-cyclopropylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 61441416
3-(piperazin-1-ylmethyl)furan-2-carboxylic acid;dihydrochloride
CID 50988437
3-(morpholin-4-ylmethyl)furan-2-carboxylic acid
CID 43153189
1-[(2-methylfuran-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 131213815
3-[(4-hydroxypiperidin-1-yl)methyl]furan-2-carbohydrazide
CID 63570591
3-(thiomorpholin-4-ylmethyl)furan-2-carboxylic acid
CID 43153219
3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid
CID 167982801
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]furan-2-carbohydrazide
CID 79184345
3-[(5-carbamoyl-2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 54989275
3-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]furan-2-carboxylic acid
CID 103356684
3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid
CID 167963621

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid (CID 102959446) is 3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid is CC1CCN(Cc2ccoc2C(=O)O)CC1O.
What is the InChIKey of 3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is ZCMOFYMHPTVKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-2-4-13(7-10(8)14)6-9-3-5-17-11(9)12(15)16/h3,5,8,10,14H,2,4,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid?
3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 102959446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).