methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate

C13H13NO3 — CID 885353

IUPACmethyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)oc1CN
InChIInChI=1S/C13H13NO3/c1-16-13(15)10-7-11(17-12(10)8-14)9-5-3-2-4-6-9/h2-7H,8,14H2,1H3
InChIKeyCQBZEFRJWPAVQT-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.19
Rot. Bonds3

About methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate

methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate (PubChem CID 885353) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate
PubChem CID885353
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)oc1CN
InChIInChI=1S/C13H13NO3/c1-16-13(15)10-7-11(17-12(10)8-14)9-5-3-2-4-6-9/h2-7H,8,14H2,1H3
InChIKeyCQBZEFRJWPAVQT-UHFFFAOYSA-N
XLogP2.19
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(methylsulfanylmethyl)-5-phenylfuran-3-carboxylate
CID 68512547
methyl 2-ethyl-5-(4-methoxyphenyl)furan-3-carboxylate
CID 68514199
methyl 2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylate
CID 68512214
methyl 1-oxo-3-phenylisochromene-8-carboxylate
CID 13466316
ethyl 5-(4-methylphenyl)-2-phenylfuran-3-carboxylate
CID 100921734
methyl 2-oxo-4,6-diphenylpyran-3-carboxylate
CID 138984792
(6-methoxy-6-oxohexyl) 2-methyl-5-phenylfuran-3-carboxylate
CID 45257319
methyl 5-phenylfuran-3-carboxylate
CID 10130413
methyl 2-methoxy-5-(4-methoxyphenyl)furan-3-carboxylate
CID 10038329
methyl 4-methoxy-2-oxo-6-phenylpyran-3-carboxylate
CID 14000298
methyl 6-ethyl-2-oxo-5-(4-phenylphenyl)pyran-3-carboxylate
CID 102359715
methyl 2-amino-4-phenylbenzoate
CID 53412316

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate?
The IUPAC name of methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate (CID 885353) is methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate.
What is the SMILES notation for methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate?
The canonical SMILES for methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate is COC(=O)c1cc(-c2ccccc2)oc1CN.
What is the InChIKey of methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate?
The InChIKey is CQBZEFRJWPAVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-16-13(15)10-7-11(17-12(10)8-14)9-5-3-2-4-6-9/h2-7H,8,14H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate?
methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate is sourced from PubChem (CID 885353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).