5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid

C12H15NO4 — CID 114410178

IUPAC5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid
SMILESCOCC1=CCN(c2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C12H15NO4/c1-16-8-9-4-6-13(7-5-9)11-3-2-10(17-11)12(14)15/h2-4H,5-8H2,1H3,(H,14,15)
InChIKeyCJSBUBDPMDPNOT-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.76
Rot. Bonds4

About 5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid

5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid (PubChem CID 114410178) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid
PubChem CID114410178
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid
SMILESCOCC1=CCN(c2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C12H15NO4/c1-16-8-9-4-6-13(7-5-9)11-3-2-10(17-11)12(14)15/h2-4H,5-8H2,1H3,(H,14,15)
InChIKeyCJSBUBDPMDPNOT-UHFFFAOYSA-N
XLogP1.76
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid (CID 114410178) is 5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid is COCC1=CCN(c2ccc(C(=O)O)o2)CC1.
What is the InChIKey of 5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid?
The InChIKey is CJSBUBDPMDPNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-8-9-4-6-13(7-5-9)11-3-2-10(17-11)12(14)15/h2-4H,5-8H2,1H3,(H,14,15).
What are the key properties of 5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid?
5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid is sourced from PubChem (CID 114410178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).