methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate

C13H14N2O3 — CID 104585767

IUPACmethyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCc2cccnc2)c1
InChIInChI=1S/C13H14N2O3/c1-17-13(16)11-5-12(18-9-11)8-15-7-10-3-2-4-14-6-10/h2-6,9,15H,7-8H2,1H3
InChIKeyOLKHVEKARVDUIH-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.75
Rot. Bonds5

About methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate

methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate (PubChem CID 104585767) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate
PubChem CID104585767
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCc2cccnc2)c1
InChIInChI=1S/C13H14N2O3/c1-17-13(16)11-5-12(18-9-11)8-15-7-10-3-2-4-14-6-10/h2-6,9,15H,7-8H2,1H3
InChIKeyOLKHVEKARVDUIH-UHFFFAOYSA-N
XLogP1.75
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(2-pyridin-3-ylethylamino)methyl]furan-3-carboxylate
CID 104585947
methyl 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylate
CID 104585887
methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate
CID 104585879
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]furan-3-carboxylate
CID 106394089
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
5-[[(2-methoxy-3-pyridinyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608623
methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate
CID 93035167
methyl 5-[[2-(2-methoxyphenyl)ethylamino]methyl]furan-3-carboxylate
CID 104585813
methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate
CID 104585912
methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
CID 104608135
methyl 5-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-3-carboxylate
CID 104585806

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate (CID 104585767) is methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNCc2cccnc2)c1.
What is the InChIKey of methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate?
The InChIKey is OLKHVEKARVDUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-17-13(16)11-5-12(18-9-11)8-15-7-10-3-2-4-14-6-10/h2-6,9,15H,7-8H2,1H3.
What are the key properties of methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate?
methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104585767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).