magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide

C28H56BrMgN3O8S2 — CID 167558005

IUPACmagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide
SMILESC1CCOC1.CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.CON(C)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.S.S.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C12H22N2O4.C11H19NO3.C4H8O.CH3.BrH.Mg.2H2S/c1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5;1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4;1-2-4-5-3-1;;;;;/h9H,6-8H2,1-5H3;9H,5-7H2,1-4H3;1-4H2;1H3;1H;;2*1H2/q;;;-1;;+2;;/p-1/t2*9-;;;;;;/m00....../s1
InChIKeyDIMRBGPYKXCVKM-TYZWCTAXSA-M
MW731.11 g/mol
LogP1.48
Rot. Bonds3

About magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide

magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide (PubChem CID 167558005) has the molecular formula C28H56BrMgN3O8S2 and a molecular weight of 731.11 g/mol. Its IUPAC name is magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide.

Molecular Properties

Compound Namemagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide
PubChem CID167558005
Molecular FormulaC28H56BrMgN3O8S2
Molecular Weight731.11 g/mol
Exact Mass729.25
IUPAC Namemagnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide
SMILESC1CCOC1.CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.CON(C)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.S.S.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C12H22N2O4.C11H19NO3.C4H8O.CH3.BrH.Mg.2H2S/c1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5;1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4;1-2-4-5-3-1;;;;;/h9H,6-8H2,1-5H3;9H,5-7H2,1-4H3;1-4H2;1H3;1H;;2*1H2/q;;;-1;;+2;;/p-1/t2*9-;;;;;;/m00....../s1
InChIKeyDIMRBGPYKXCVKM-TYZWCTAXSA-M
XLogP1.48
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.11
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl (2R)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
CID 10635916
tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride
CID 167535841
tert-butyl 3-[methoxy(methyl)carbamoyl]morpholine-4-carboxylate
CID 22309118
tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;1-cyclohexylethanone;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;oxolane;(1S)-1-phenyl-1-[(2S)-piperidin-2-yl]ethanol;sulfane;hydrochloride
CID 167701407
tert-butyl (2S)-2-acetylpiperidine-1-carboxylate;tert-butyl (2S)-2-(1-hydroxycyclopentyl)piperidine-1-carboxylate;methane;oxolane;sulfane
CID 167653148
magnesium;tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;carbanide;N-methoxymethanamine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;oxolane;bromide;hydrochloride
CID 162222569
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate
CID 15307582
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
tert-butyl 2-[butyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110415924

Frequently Asked Questions

What is the IUPAC name of magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide?
The IUPAC name of magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide (CID 167558005) is magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]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-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide?
The canonical SMILES for magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide is C1CCOC1.CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.CON(C)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.S.S.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide?
The InChIKey is DIMRBGPYKXCVKM-TYZWCTAXSA-M. The full InChI is InChI=1S/C12H22N2O4.C11H19NO3.C4H8O.CH3.BrH.Mg.2H2S/c1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5;1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4;1-2-4-5-3-1;;;;;/h9H,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-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide?
magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide has a molecular weight of 731.11 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide is sourced from PubChem (CID 167558005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).