[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate

C16H21NO5S — CID 7927709

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C16H21NO5S/c1-10-6-11(2)15(12(3)7-10)16(19)22-8-14(18)17-13-4-5-23(20,21)9-13/h6-7,13H,4-5,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyKBVUJWWRIBIPGX-ZDUSSCGKSA-N
MW339.41 g/mol
LogP1.07
Rot. Bonds4

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate (PubChem CID 7927709) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
PubChem CID7927709
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C16H21NO5S/c1-10-6-11(2)15(12(3)7-10)16(19)22-8-14(18)17-13-4-5-23(20,21)9-13/h6-7,13H,4-5,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyKBVUJWWRIBIPGX-ZDUSSCGKSA-N
XLogP1.07
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 3983722
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2483538
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4241090
2-(2,6-dimethoxy-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 29357148
2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
4-O-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3634397
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656970
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 3326955
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954606

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate (CID 7927709) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The InChIKey is KBVUJWWRIBIPGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-10-6-11(2)15(12(3)7-10)16(19)22-8-14(18)17-13-4-5-23(20,21)9-13/h6-7,13H,4-5,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate has a molecular weight of 339.41 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 7927709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).