[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

C15H19NO5S — CID 8735319

IUPAC[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(COC(=O)C[C@H]1CCS(=O)(=O)C1)NCc1ccccc1
InChIInChI=1S/C15H19NO5S/c17-14(16-9-12-4-2-1-3-5-12)10-21-15(18)8-13-6-7-22(19,20)11-13/h1-5,13H,6-11H2,(H,16,17)/t13-/m1/s1
InChIKeyDCUKGXBTBAZWOE-CYBMUJFWSA-N
MW325.39 g/mol
LogP0.67
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8735319) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8735319
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(COC(=O)C[C@H]1CCS(=O)(=O)C1)NCc1ccccc1
InChIInChI=1S/C15H19NO5S/c17-14(16-9-12-4-2-1-3-5-12)10-21-15(18)8-13-6-7-22(19,20)11-13/h1-5,13H,6-11H2,(H,16,17)/t13-/m1/s1
InChIKeyDCUKGXBTBAZWOE-CYBMUJFWSA-N
XLogP0.67
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736814
[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735965
[2-oxo-2-(4-phenylanilino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405543
N-benzyl-2-(1,1-dioxothian-3-yl)acetamide
CID 110850619
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735999
2-(1,1-dioxothiolan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 55688953
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
[2-(benzylcarbamoylamino)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate
CID 55425984
[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735355
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735495
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736851
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736621

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 8735319) is [2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is O=C(COC(=O)C[C@H]1CCS(=O)(=O)C1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is DCUKGXBTBAZWOE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19NO5S/c17-14(16-9-12-4-2-1-3-5-12)10-21-15(18)8-13-6-7-22(19,20)11-13/h1-5,13H,6-11H2,(H,16,17)/t13-/m1/s1.
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 325.39 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8735319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).