methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate

C17H21NO6 — CID 95767085

IUPACmethyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate
SMILESCOC(=O)C[C@@H](C)NC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21NO6/c1-11(9-17(21)22-2)18-16(20)6-4-13(19)12-3-5-14-15(10-12)24-8-7-23-14/h3,5,10-11H,4,6-9H2,1-2H3,(H,18,20)/t11-/m1/s1
InChIKeyZQAQWKRGEWPIOK-LLVKDONJSA-N
MW335.36 g/mol
LogP1.49
Rot. Bonds7

About methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate

methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate (PubChem CID 95767085) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate
PubChem CID95767085
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namemethyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate
SMILESCOC(=O)C[C@@H](C)NC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21NO6/c1-11(9-17(21)22-2)18-16(20)6-4-13(19)12-3-5-14-15(10-12)24-8-7-23-14/h3,5,10-11H,4,6-9H2,1-2H3,(H,18,20)/t11-/m1/s1
InChIKeyZQAQWKRGEWPIOK-LLVKDONJSA-N
XLogP1.49
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate with MolForge

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Related Compounds

methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 95130191
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
CID 7986584
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
CID 4736883
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 78772171
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 8012716
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 5152253
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 51143686

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate?
The IUPAC name of methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate (CID 95767085) is methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate.
What is the SMILES notation for methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate?
The canonical SMILES for methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate is COC(=O)C[C@@H](C)NC(=O)CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate?
The InChIKey is ZQAQWKRGEWPIOK-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21NO6/c1-11(9-17(21)22-2)18-16(20)6-4-13(19)12-3-5-14-15(10-12)24-8-7-23-14/h3,5,10-11H,4,6-9H2,1-2H3,(H,18,20)/t11-/m1/s1.
What are the key properties of methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate?
methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate has a molecular weight of 335.36 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate is sourced from PubChem (CID 95767085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).