[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate

C17H24N2O5S — CID 2518722

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCCN(C(=O)COC(=O)c1cccc(N(C)C)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O5S/c1-4-19(15-8-9-25(22,23)12-15)16(20)11-24-17(21)13-6-5-7-14(10-13)18(2)3/h5-7,10,15H,4,8-9,11-12H2,1-3H3/t15-/m1/s1
InChIKeyCOAQXWZHVAMDFX-OAHLLOKOSA-N
MW368.46 g/mol
LogP0.94
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 2518722) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID2518722
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCCN(C(=O)COC(=O)c1cccc(N(C)C)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O5S/c1-4-19(15-8-9-25(22,23)12-15)16(20)11-24-17(21)13-6-5-7-14(10-13)18(2)3/h5-7,10,15H,4,8-9,11-12H2,1-3H3/t15-/m1/s1
InChIKeyCOAQXWZHVAMDFX-OAHLLOKOSA-N
XLogP0.94
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511507
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543130
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790146
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841756
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3397034
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 27201338
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate (CID 2518722) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate is CCN(C(=O)COC(=O)c1cccc(N(C)C)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is COAQXWZHVAMDFX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-4-19(15-8-9-25(22,23)12-15)16(20)11-24-17(21)13-6-5-7-14(10-13)18(2)3/h5-7,10,15H,4,8-9,11-12H2,1-3H3/t15-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 368.46 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 2518722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).