ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate

C9H13NO3 — CID 597199

IUPACethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate
SMILESCCOC(=O)c1cc(CN)c(C)o1
InChIInChI=1S/C9H13NO3/c1-3-12-9(11)8-4-7(5-10)6(2)13-8/h4H,3,5,10H2,1-2H3
InChIKeySGGJBKHPJFZEQX-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.22
Rot. Bonds3

About ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate

ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate (PubChem CID 597199) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate
PubChem CID597199
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate
SMILESCCOC(=O)c1cc(CN)c(C)o1
InChIInChI=1S/C9H13NO3/c1-3-12-9(11)8-4-7(5-10)6(2)13-8/h4H,3,5,10H2,1-2H3
InChIKeySGGJBKHPJFZEQX-UHFFFAOYSA-N
XLogP1.22
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate?
The IUPAC name of ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate (CID 597199) is ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate.
What is the SMILES notation for ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate?
The canonical SMILES for ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate is CCOC(=O)c1cc(CN)c(C)o1.
What is the InChIKey of ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate?
The InChIKey is SGGJBKHPJFZEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-12-9(11)8-4-7(5-10)6(2)13-8/h4H,3,5,10H2,1-2H3.
What are the key properties of ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate?
ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(aminomethyl)-5-methylfuran-2-carboxylate is sourced from PubChem (CID 597199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).