4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid

C13H19NO4 — CID 62273123

IUPAC4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1CCCC(CO)C1
InChIInChI=1S/C13H19NO4/c1-9-11(5-12(18-9)13(16)17)7-14-4-2-3-10(6-14)8-15/h5,10,15H,2-4,6-8H2,1H3,(H,16,17)
InChIKeyKRYPEASFMVZMDA-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.49
Rot. Bonds4

About 4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid

4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 62273123) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID62273123
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1CCCC(CO)C1
InChIInChI=1S/C13H19NO4/c1-9-11(5-12(18-9)13(16)17)7-14-4-2-3-10(6-14)8-15/h5,10,15H,2-4,6-8H2,1H3,(H,16,17)
InChIKeyKRYPEASFMVZMDA-UHFFFAOYSA-N
XLogP1.49
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-3-yl]methanol
CID 115879487
4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 102959563
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 63164030
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 82691035
4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 102736546
4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 55076314
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
4-(azocan-1-ylmethyl)-5-methylfuran-2-carbohydrazide
CID 63570994
[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 115970131
5-methyl-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 62274666
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylthiophene-2-carbohydrazide
CID 80734400
[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanol
CID 43817876

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid (CID 62273123) is 4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN1CCCC(CO)C1.
What is the InChIKey of 4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is KRYPEASFMVZMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-11(5-12(18-9)13(16)17)7-14-4-2-3-10(6-14)8-15/h5,10,15H,2-4,6-8H2,1H3,(H,16,17).
What are the key properties of 4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid?
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 62273123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).