[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate

C16H21NO7S — CID 7727165

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H21NO7S/c1-17(12-4-5-25(20,21)10-12)15(18)9-24-16(19)11-6-13(22-2)8-14(7-11)23-3/h6-8,12H,4-5,9-10H2,1-3H3/t12-/m1/s1
InChIKeyNPCJQYBGDUMAOC-GFCCVEGCSA-N
MW371.41 g/mol
LogP0.51
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate (PubChem CID 7727165) has the molecular formula C16H21NO7S and a molecular weight of 371.41 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
PubChem CID7727165
Molecular FormulaC16H21NO7S
Molecular Weight371.41 g/mol
Exact Mass371.10
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H21NO7S/c1-17(12-4-5-25(20,21)10-12)15(18)9-24-16(19)11-6-13(22-2)8-14(7-11)23-3/h6-8,12H,4-5,9-10H2,1-3H3/t12-/m1/s1
InChIKeyNPCJQYBGDUMAOC-GFCCVEGCSA-N
XLogP0.51
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 41306947
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide
CID 16822492
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-methylbenzamide
CID 7259614
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970699
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81092520
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4538293

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate (CID 7727165) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The InChIKey is NPCJQYBGDUMAOC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO7S/c1-17(12-4-5-25(20,21)10-12)15(18)9-24-16(19)11-6-13(22-2)8-14(7-11)23-3/h6-8,12H,4-5,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate has a molecular weight of 371.41 g/mol, XLogP of 0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 7727165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).