methyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate

C15H15NO5 — CID 61212838

IUPACmethyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNCc2cccc3c2OCO3)o1
InChIInChI=1S/C15H15NO5/c1-18-15(17)13-6-5-11(21-13)8-16-7-10-3-2-4-12-14(10)20-9-19-12/h2-6,16H,7-9H2,1H3
InChIKeyFRROKTNJODMBKB-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.08
Rot. Bonds5

About methyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate

methyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate (PubChem CID 61212838) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate
PubChem CID61212838
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namemethyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNCc2cccc3c2OCO3)o1
InChIInChI=1S/C15H15NO5/c1-18-15(17)13-6-5-11(21-13)8-16-7-10-3-2-4-12-14(10)20-9-19-12/h2-6,16H,7-9H2,1H3
InChIKeyFRROKTNJODMBKB-UHFFFAOYSA-N
XLogP2.08
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
CID 43583994
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
1-(1,3-benzodioxol-4-yl)-N-(furan-2-ylmethyl)methanamine
CID 43583250
methyl 5-[[[(2R)-2-hydroxypropyl]amino]methyl]furan-2-carboxylate
CID 103923855
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 62524869
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451647
methyl 5-[(2-phenylethylamino)methyl]furan-2-carboxylate
CID 43219084
methyl 5-[(pyridin-2-ylmethylamino)methyl]furan-2-carboxylate
CID 43219093
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
1-(1,3-benzodioxol-4-yl)-N-(2-methoxyethoxy)methanamine
CID 82711940
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone
CID 61211152

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate (CID 61212838) is methyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate is COC(=O)c1ccc(CNCc2cccc3c2OCO3)o1.
What is the InChIKey of methyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate?
The InChIKey is FRROKTNJODMBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-18-15(17)13-6-5-11(21-13)8-16-7-10-3-2-4-12-14(10)20-9-19-12/h2-6,16H,7-9H2,1H3.
What are the key properties of methyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate?
methyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1,3-benzodioxol-4-ylmethylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 61212838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).