magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide

C28H57BrMgN2O7S2 — CID 167618557

IUPACmagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide
SMILESC1CCOC1.CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1C(C)(C)O.S.S.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C12H23NO3.C11H19NO3.C4H8O.CH3.BrH.Mg.2H2S/c1-11(2,3)16-10(14)13-8-6-7-9(13)12(4,5)15;1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4;1-2-4-5-3-1;;;;;/h9,15H,6-8H2,1-5H3;9H,5-7H2,1-4H3;1-4H2;1H3;1H;;2*1H2/q;;;-1;;+2;;/p-1/t2*9-;;;;;;/m00....../s1
InChIKeyFRGPYCNSIGDTDY-TYZWCTAXSA-M
MW702.11 g/mol
LogP2.23
Rot. Bonds2

About magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide

magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide (PubChem CID 167618557) has the molecular formula C28H57BrMgN2O7S2 and a molecular weight of 702.11 g/mol. Its IUPAC name is magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide.

Molecular Properties

Compound Namemagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide
PubChem CID167618557
Molecular FormulaC28H57BrMgN2O7S2
Molecular Weight702.11 g/mol
Exact Mass700.26
IUPAC Namemagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide
SMILESC1CCOC1.CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1C(C)(C)O.S.S.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C12H23NO3.C11H19NO3.C4H8O.CH3.BrH.Mg.2H2S/c1-11(2,3)16-10(14)13-8-6-7-9(13)12(4,5)15;1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4;1-2-4-5-3-1;;;;;/h9,15H,6-8H2,1-5H3;9H,5-7H2,1-4H3;1-4H2;1H3;1H;;2*1H2/q;;;-1;;+2;;/p-1/t2*9-;;;;;;/m00....../s1
InChIKeyFRGPYCNSIGDTDY-TYZWCTAXSA-M
XLogP2.23
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.11
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide with MolForge

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Related Compounds

magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide
CID 167558005
tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane
CID 167653148
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 102537931
tert-butyl 3-(2-hydroxypropan-2-yl)morpholine-4-carboxylate
CID 155289654
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
tert-butyl (2S)-2-[(1R)-1-cyclopentyl-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 147955104
tert-butyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 175441419
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
sodium tris[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy]boranuide
CID 23679383

Frequently Asked Questions

What is the IUPAC name of magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide?
The IUPAC name of magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide (CID 167618557) is magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide.
What is the SMILES notation for magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide?
The canonical SMILES for magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide is C1CCOC1.CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1C(C)(C)O.S.S.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide?
The InChIKey is FRGPYCNSIGDTDY-TYZWCTAXSA-M. The full InChI is InChI=1S/C12H23NO3.C11H19NO3.C4H8O.CH3.BrH.Mg.2H2S/c1-11(2,3)16-10(14)13-8-6-7-9(13)12(4,5)15;1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4;1-2-4-5-3-1;;;;;/h9,15H,6-8H2,1-5H3;9H,5-7H2,1-4H3;1-4H2;1H3;1H;;2*1H2/q;;;-1;;+2;;/p-1/t2*9-;;;;;;/m00....../s1.
What are the key properties of magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide?
magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide has a molecular weight of 702.11 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide is sourced from PubChem (CID 167618557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).