methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate

C11H13N3O4 — CID 106395132

IUPACmethyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCCc1ncno1
InChIInChI=1S/C11H13N3O4/c1-16-11(15)10-8(3-5-17-10)6-12-4-2-9-13-7-14-18-9/h3,5,7,12H,2,4,6H2,1H3
InChIKeyUCXKRNCKQZVBEB-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.78
Rot. Bonds6

About methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate

methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate (PubChem CID 106395132) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate
PubChem CID106395132
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Namemethyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCCc1ncno1
InChIInChI=1S/C11H13N3O4/c1-16-11(15)10-8(3-5-17-10)6-12-4-2-9-13-7-14-18-9/h3,5,7,12H,2,4,6H2,1H3
InChIKeyUCXKRNCKQZVBEB-UHFFFAOYSA-N
XLogP0.78
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate
CID 106400053
methyl 3-[[2-(dimethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43424817
methyl 3-[(2-ethylsulfonylethylamino)methyl]furan-2-carboxylate
CID 103921879
4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid
CID 60782689
methyl 3-[[2-(diethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43425084
methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate
CID 54885219
methyl 3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]furan-2-carboxylate
CID 80682811
methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate
CID 63332859
methyl 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]furan-2-carboxylate
CID 103923811
methyl 3-[[2-(2-methylpropoxy)ethylamino]methyl]furan-2-carboxylate
CID 115904855
N-[(2-methoxy-3-pyridinyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106400363
methyl 3-[(cyclopentylmethylamino)methyl]furan-2-carboxylate
CID 43775570

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate (CID 106395132) is methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate is COC(=O)c1occc1CNCCc1ncno1.
What is the InChIKey of methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate?
The InChIKey is UCXKRNCKQZVBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-16-11(15)10-8(3-5-17-10)6-12-4-2-9-13-7-14-18-9/h3,5,7,12H,2,4,6H2,1H3.
What are the key properties of methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate?
methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate has a molecular weight of 251.24 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 106395132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).