[2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate

C17H21FN2O7S — CID 8936297

IUPAC[2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)OCC(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21FN2O7S/c1-11(27-14-4-2-13(18)3-5-14)17(23)26-9-16(22)20-19-15(21)8-12-6-7-28(24,25)10-12/h2-5,11-12H,6-10H2,1H3,(H,19,21)(H,20,22)/t11-,12+/m1/s1
InChIKeyNHEKHSFLOZBSIL-NEPJUHHUSA-N
MW416.43 g/mol
LogP0.11
Rot. Bonds7

About [2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate

[2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate (PubChem CID 8936297) has the molecular formula C17H21FN2O7S and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate.

Molecular Properties

Compound Name[2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
PubChem CID8936297
Molecular FormulaC17H21FN2O7S
Molecular Weight416.43 g/mol
Exact Mass416.11
IUPAC Name[2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)OCC(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21FN2O7S/c1-11(27-14-4-2-13(18)3-5-14)17(23)26-9-16(22)20-19-15(21)8-12-6-7-28(24,25)10-12/h2-5,11-12H,6-10H2,1H3,(H,19,21)(H,20,22)/t11-,12+/m1/s1
InChIKeyNHEKHSFLOZBSIL-NEPJUHHUSA-N
XLogP0.11
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9160548
N'-(2-cyclopentylacetyl)-2-(4-fluorophenoxy)propanehydrazide
CID 4820852
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide
CID 1489954
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 8938962
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8939667
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352139
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
2-(1,1-dioxothiolan-3-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 55611684
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
CID 55408907
[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8559345
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate?
The IUPAC name of [2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate (CID 8936297) is [2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate.
What is the SMILES notation for [2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate?
The canonical SMILES for [2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate is C[C@@H](Oc1ccc(F)cc1)C(=O)OCC(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate?
The InChIKey is NHEKHSFLOZBSIL-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H21FN2O7S/c1-11(27-14-4-2-13(18)3-5-14)17(23)26-9-16(22)20-19-15(21)8-12-6-7-28(24,25)10-12/h2-5,11-12H,6-10H2,1H3,(H,19,21)(H,20,22)/t11-,12+/m1/s1.
What are the key properties of [2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate?
[2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate has a molecular weight of 416.43 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate is sourced from PubChem (CID 8936297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).