[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

C18H22N2O6S — CID 8559345

IUPAC[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2)CC1)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O6S/c21-15(10-13-6-9-27(24,25)12-13)19-20-16(22)11-26-17(23)18(7-8-18)14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,19,21)(H,20,22)/t13-/m1/s1
InChIKeyTVEKGOAVBQLHAF-CYBMUJFWSA-N
MW394.45 g/mol
LogP0.23
Rot. Bonds6

About [2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (PubChem CID 8559345) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is [2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
PubChem CID8559345
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2)CC1)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O6S/c21-15(10-13-6-9-27(24,25)12-13)19-20-16(22)11-26-17(23)18(7-8-18)14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,19,21)(H,20,22)/t13-/m1/s1
InChIKeyTVEKGOAVBQLHAF-CYBMUJFWSA-N
XLogP0.23
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 18777490
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,2-diphenylacetohydrazide
CID 55416475
2-benzoyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938591
2-benzoyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938593
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 8938962
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455369
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
CID 55442785
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide
CID 8938629
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide
CID 8938684

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The IUPAC name of [2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (CID 8559345) is [2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is O=C(COC(=O)C1(c2ccccc2)CC1)NNC(=O)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The InChIKey is TVEKGOAVBQLHAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N2O6S/c21-15(10-13-6-9-27(24,25)12-13)19-20-16(22)11-26-17(23)18(7-8-18)14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,19,21)(H,20,22)/t13-/m1/s1.
What are the key properties of [2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 8559345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).