4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide

C17H21NO6S — CID 38170568

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide
SMILESC[C@@]1(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)CCS(=O)(=O)C1
InChIInChI=1S/C17H21NO6S/c1-17(6-9-25(21,22)11-17)18-16(20)5-3-13(19)12-2-4-14-15(10-12)24-8-7-23-14/h2,4,10H,3,5-9,11H2,1H3,(H,18,20)/t17-/m1/s1
InChIKeyLZXDXJWXQNINPI-QGZVFWFLSA-N
MW367.42 g/mol
LogP1.11
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide (PubChem CID 38170568) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide
PubChem CID38170568
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide
SMILESC[C@@]1(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)CCS(=O)(=O)C1
InChIInChI=1S/C17H21NO6S/c1-17(6-9-25(21,22)11-17)18-16(20)5-3-13(19)12-2-4-14-15(10-12)24-8-7-23-14/h2,4,10H,3,5-9,11H2,1H3,(H,18,20)/t17-/m1/s1
InChIKeyLZXDXJWXQNINPI-QGZVFWFLSA-N
XLogP1.11
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 42905537
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide
CID 78789298
(2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide
CID 41173371
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide
CID 154861528
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7951647
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 51193915
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 29198112
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 78772171
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide (CID 38170568) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide is C[C@@]1(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)CCS(=O)(=O)C1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide?
The InChIKey is LZXDXJWXQNINPI-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-17(6-9-25(21,22)11-17)18-16(20)5-3-13(19)12-2-4-14-15(10-12)24-8-7-23-14/h2,4,10H,3,5-9,11H2,1H3,(H,18,20)/t17-/m1/s1.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide has a molecular weight of 367.42 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-oxobutanamide is sourced from PubChem (CID 38170568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).