zinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide

C12H20N2O3Zn — CID 134950182

IUPACzinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide
SMILESCC(C)(C)OC(=O)N1C=CC[C@H]1C([NH-])=O.[CH2-]C.[Zn+2]
InChIInChI=1S/C10H16N2O3.C2H5.Zn/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13;1-2;/h4,6-7H,5H2,1-3H3,(H2,11,13);1H2,2H3;/q;-1;+2/p-1/t7-;;/m0../s1
InChIKeyCTTKKJPUPPPZMC-KLXURFKVSA-M
MW305.69 g/mol
LogP2.93
Rot. Bonds1

About zinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide

zinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide (PubChem CID 134950182) has the molecular formula C12H20N2O3Zn and a molecular weight of 305.69 g/mol. Its IUPAC name is zinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide.

Molecular Properties

Compound Namezinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide
PubChem CID134950182
Molecular FormulaC12H20N2O3Zn
Molecular Weight305.69 g/mol
Exact Mass304.08
IUPAC Namezinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide
SMILESCC(C)(C)OC(=O)N1C=CC[C@H]1C([NH-])=O.[CH2-]C.[Zn+2]
InChIInChI=1S/C10H16N2O3.C2H5.Zn/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13;1-2;/h4,6-7H,5H2,1-3H3,(H2,11,13);1H2,2H3;/q;-1;+2/p-1/t7-;;/m0../s1
InChIKeyCTTKKJPUPPPZMC-KLXURFKVSA-M
XLogP2.93
TPSA70.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide?
The IUPAC name of zinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide (CID 134950182) is zinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide.
What is the SMILES notation for zinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide?
The canonical SMILES for zinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide is CC(C)(C)OC(=O)N1C=CC[C@H]1C([NH-])=O.[CH2-]C.[Zn+2].
What is the InChIKey of zinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide?
The InChIKey is CTTKKJPUPPPZMC-KLXURFKVSA-M. The full InChI is InChI=1S/C10H16N2O3.C2H5.Zn/c1-10(2,3)15-9(14)12-6-4-5-7(12)8(11)13;1-2;/h4,6-7H,5H2,1-3H3,(H2,11,13);1H2,2H3;/q;-1;+2/p-1/t7-;;/m0../s1.
What are the key properties of zinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide?
zinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide has a molecular weight of 305.69 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;ethane;[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carbonyl]azanide is sourced from PubChem (CID 134950182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).