methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate

C16H19NO6 — CID 46085670

IUPACmethyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)CCC(=O)NCC1Cc2cc(C(=O)OC)ccc2O1
InChIInChI=1S/C16H19NO6/c1-21-15(19)6-5-14(18)17-9-12-8-11-7-10(16(20)22-2)3-4-13(11)23-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyWOSRSOSRJSMOLT-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.85
Rot. Bonds6

About methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate

methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 46085670) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID46085670
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Namemethyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)CCC(=O)NCC1Cc2cc(C(=O)OC)ccc2O1
InChIInChI=1S/C16H19NO6/c1-21-15(19)6-5-14(18)17-9-12-8-11-7-10(16(20)22-2)3-4-13(11)23-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyWOSRSOSRJSMOLT-UHFFFAOYSA-N
XLogP0.85
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate with MolForge

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Related Compounds

methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92756609
methyl 2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46090259
methyl 2-[[(4-fluorobenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46089367
methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085576
methyl (2R)-2-[[(2,4-dimethylbenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92757935
methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085665
methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92756785
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 139693266
methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate
CID 42501902
(E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide
CID 42656668
N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]naphthalene-2-carboxamide
CID 92760795
N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxyacetamide
CID 92757032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate (CID 46085670) is methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate is COC(=O)CCC(=O)NCC1Cc2cc(C(=O)OC)ccc2O1.
What is the InChIKey of methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is WOSRSOSRJSMOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-21-15(19)6-5-14(18)17-9-12-8-11-7-10(16(20)22-2)3-4-13(11)23-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 46085670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).