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

C13H19NO4 — CID 102959563

IUPAC4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid
SMILESCOC1CCCN(Cc2cc(C(=O)O)oc2C)C1
InChIInChI=1S/C13H19NO4/c1-9-10(6-12(18-9)13(15)16)7-14-5-3-4-11(8-14)17-2/h6,11H,3-5,7-8H2,1-2H3,(H,15,16)
InChIKeyMRXBIIOTCIICEP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.90
Rot. Bonds4

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

4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 102959563) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID102959563
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid
SMILESCOC1CCCN(Cc2cc(C(=O)O)oc2C)C1
InChIInChI=1S/C13H19NO4/c1-9-10(6-12(18-9)13(15)16)7-14-5-3-4-11(8-14)17-2/h6,11H,3-5,7-8H2,1-2H3,(H,15,16)
InChIKeyMRXBIIOTCIICEP-UHFFFAOYSA-N
XLogP1.90
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 62273123
N-[[4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-yl]methyl]ethanamine
CID 102968207
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 63164030
2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]acetic acid
CID 102959653
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
2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethylcarbamic acid
CID 67217694
2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid
CID 107880927
(E)-3-[3-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 102964669
4-(azocan-1-ylmethyl)-5-methylfuran-2-carbohydrazide
CID 63570994
5-methyl-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 62274666
[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-3-yl]methanol
CID 115879487

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid (CID 102959563) is 4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid is COC1CCCN(Cc2cc(C(=O)O)oc2C)C1.
What is the InChIKey of 4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is MRXBIIOTCIICEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-10(6-12(18-9)13(15)16)7-14-5-3-4-11(8-14)17-2/h6,11H,3-5,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxypiperidin-1-yl)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 102959563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).