[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate

C16H21NO6S — CID 8011225

IUPAC[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21NO6S/c1-16(7-8-24(20,21)11-16)17-14(18)10-23-15(19)9-12-3-5-13(22-2)6-4-12/h3-6H,7-11H2,1-2H3,(H,17,18)/t16-/m1/s1
InChIKeySGSHYEBIDBQDLU-MRXNPFEDSA-N
MW355.41 g/mol
LogP0.47
Rot. Bonds6

About [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate

[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate (PubChem CID 8011225) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
PubChem CID8011225
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21NO6S/c1-16(7-8-24(20,21)11-16)17-14(18)10-23-15(19)9-12-3-5-13(22-2)6-4-12/h3-6H,7-11H2,1-2H3,(H,17,18)/t16-/m1/s1
InChIKeySGSHYEBIDBQDLU-MRXNPFEDSA-N
XLogP0.47
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate with MolForge

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Related Compounds

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616439
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821291
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140794
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7570596
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580606
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704746
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569481
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7951647
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7755716
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18081197
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 16531046
2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 2555248

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate (CID 8011225) is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is SGSHYEBIDBQDLU-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-16(7-8-24(20,21)11-16)17-14(18)10-23-15(19)9-12-3-5-13(22-2)6-4-12/h3-6H,7-11H2,1-2H3,(H,17,18)/t16-/m1/s1.
What are the key properties of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 355.41 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 8011225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).