[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate

C17H22FNO5S — CID 55368122

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate
SMILESCCN(C(=O)COC(=O)CCc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FNO5S/c1-2-19(14-9-10-25(22,23)12-14)16(20)11-24-17(21)8-7-13-5-3-4-6-15(13)18/h3-6,14H,2,7-12H2,1H3
InChIKeyDQKPJMDQMCYZEV-UHFFFAOYSA-N
MW371.43 g/mol
LogP1.34
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate (PubChem CID 55368122) has the molecular formula C17H22FNO5S and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate
PubChem CID55368122
Molecular FormulaC17H22FNO5S
Molecular Weight371.43 g/mol
Exact Mass371.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate
SMILESCCN(C(=O)COC(=O)CCc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FNO5S/c1-2-19(14-9-10-25(22,23)12-14)16(20)11-24-17(21)8-7-13-5-3-4-6-15(13)18/h3-6,14H,2,7-12H2,1H3
InChIKeyDQKPJMDQMCYZEV-UHFFFAOYSA-N
XLogP1.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169398
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 8013835
3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride
CID 120608067
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 55314742
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661234
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55316517
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251403
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984768
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 40643590

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate (CID 55368122) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate is CCN(C(=O)COC(=O)CCc1ccccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate?
The InChIKey is DQKPJMDQMCYZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO5S/c1-2-19(14-9-10-25(22,23)12-14)16(20)11-24-17(21)8-7-13-5-3-4-6-15(13)18/h3-6,14H,2,7-12H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate has a molecular weight of 371.43 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 55368122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).