methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate

C17H19NO5 — CID 39903202

IUPACmethyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(C)C[C@H]2COc3ccccc3O2)o1
InChIInChI=1S/C17H19NO5/c1-18(9-12-7-8-16(22-12)17(19)20-2)10-13-11-21-14-5-3-4-6-15(14)23-13/h3-8,13H,9-11H2,1-2H3/t13-/m0/s1
InChIKeyPTYYOUOJZMTGOG-ZDUSSCGKSA-N
MW317.34 g/mol
LogP2.34
Rot. Bonds5

About methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate

methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate (PubChem CID 39903202) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate
PubChem CID39903202
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(C)C[C@H]2COc3ccccc3O2)o1
InChIInChI=1S/C17H19NO5/c1-18(9-12-7-8-16(22-12)17(19)20-2)10-13-11-21-14-5-3-4-6-15(14)23-13/h3-8,13H,9-11H2,1-2H3/t13-/m0/s1
InChIKeyPTYYOUOJZMTGOG-ZDUSSCGKSA-N
XLogP2.34
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 4-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 45173206
[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 51300695
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate
CID 42982499
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylfuran-2-carboxamide
CID 31984678
3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid
CID 122558861
methyl 5-[[methyl(naphthalen-1-yl)amino]methyl]furan-2-carboxylate
CID 60572966
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
N-[2-(4-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 4784187
2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile
CID 16618114
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-[bis(4-methoxyphenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 55387510

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate (CID 39903202) is methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN(C)C[C@H]2COc3ccccc3O2)o1.
What is the InChIKey of methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate?
The InChIKey is PTYYOUOJZMTGOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO5/c1-18(9-12-7-8-16(22-12)17(19)20-2)10-13-11-21-14-5-3-4-6-15(14)23-13/h3-8,13H,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate?
methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 39903202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).