[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

C16H21NO7S — CID 2501110

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C16H21NO7S/c1-3-23-13-5-4-11(8-14(13)22-2)16(19)24-9-15(18)17-12-6-7-25(20,21)10-12/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyZMDQBIXNYNACAD-GFCCVEGCSA-N
MW371.41 g/mol
LogP0.55
Rot. Bonds7

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (PubChem CID 2501110) 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]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
PubChem CID2501110
Molecular FormulaC16H21NO7S
Molecular Weight371.41 g/mol
Exact Mass371.10
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C16H21NO7S/c1-3-23-13-5-4-11(8-14(13)22-2)16(19)24-9-15(18)17-12-6-7-25(20,21)10-12/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyZMDQBIXNYNACAD-GFCCVEGCSA-N
XLogP0.55
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 18776536
[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-(difluoromethoxy)-3-ethoxybenzoate
CID 7712134
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-3-methoxybenzamide
CID 27710236
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]oxyacetamide
CID 7663377
[2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2600322
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7042976
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 55463103
N-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18144581
ethyl 4-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]piperidine-1-carboxylate
CID 34870859

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (CID 2501110) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is ZMDQBIXNYNACAD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO7S/c1-3-23-13-5-4-11(8-14(13)22-2)16(19)24-9-15(18)17-12-6-7-25(20,21)10-12/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,17,18)/t12-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 371.41 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 2501110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).