2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid

C12H17NO4 — CID 43477735

IUPAC2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CN1CCC(CO)CC1
InChIInChI=1S/C12H17NO4/c14-8-9-1-4-13(5-2-9)7-11-10(12(15)16)3-6-17-11/h3,6,9,14H,1-2,4-5,7-8H2,(H,15,16)
InChIKeyGPMIXRCHICTFOU-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.18
Rot. Bonds4

About 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid

2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid (PubChem CID 43477735) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
PubChem CID43477735
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CN1CCC(CO)CC1
InChIInChI=1S/C12H17NO4/c14-8-9-1-4-13(5-2-9)7-11-10(12(15)16)3-6-17-11/h3,6,9,14H,1-2,4-5,7-8H2,(H,15,16)
InChIKeyGPMIXRCHICTFOU-UHFFFAOYSA-N
XLogP1.18
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
CID 106836382
2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid
CID 61397796
2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid
CID 43585427
2-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477695
2-[[4-(dimethylamino)piperidin-1-yl]methyl]furan-3-carbohydrazide
CID 63572172
2-[[4-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]furan-3-carboxylic acid
CID 138030433
methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
CID 55030851
2-[(4-ethoxypiperidin-1-yl)methyl]furan-3-carbohydrazide
CID 63572841
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)furan-3-carboxylic acid
CID 43628353
2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid
CID 62332325
2-[(3-aminopiperidin-1-yl)methyl]furan-3-carbohydrazide
CID 63583479
methyl 2-[(4-benzoylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 18150309

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid (CID 43477735) is 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CN1CCC(CO)CC1.
What is the InChIKey of 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid?
The InChIKey is GPMIXRCHICTFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-8-9-1-4-13(5-2-9)7-11-10(12(15)16)3-6-17-11/h3,6,9,14H,1-2,4-5,7-8H2,(H,15,16).
What are the key properties of 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid?
2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43477735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).