magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride

C37H74BrCl2MgN5O11 — CID 158331530

IUPACmagnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.CC1(O)CN(C(=O)OC(C)(C)C)C1.CC1(O)C[NH2+]C1.COC1(C)CN(C(=O)OC(C)(C)C)C1.COC1(C)C[NH2+]C1.[Br-].[CH3-].[Cl-].[Cl-].[Mg+2]
InChIInChI=1S/C10H19NO3.C9H17NO3.C8H13NO3.C5H11NO.C4H9NO.CH3.BrH.2ClH.Mg/c1-9(2,3)14-8(12)11-6-10(4,7-11)13-5;1-8(2,3)13-7(11)10-5-9(4,12)6-10;1-8(2,3)12-7(11)9-4-6(10)5-9;1-5(7-2)3-6-4-5;1-4(6)2-5-3-4;;;;;/h6-7H2,1-5H3;12H,5-6H2,1-4H3;4-5H2,1-3H3;6H,3-4H2,1-2H3;5-6H,2-3H2,1H3;1H3;3*1H;/q;;;;;-1;;;;+2/p-1
InChIKeyIDEYXROSUHEYNR-UHFFFAOYSA-M
MW940.14 g/mol
LogP-8.20
Rot. Bonds2

About magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride

magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride (PubChem CID 158331530) has the molecular formula C37H74BrCl2MgN5O11 and a molecular weight of 940.14 g/mol. Its IUPAC name is magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride.

Molecular Properties

Compound Namemagnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride
PubChem CID158331530
Molecular FormulaC37H74BrCl2MgN5O11
Molecular Weight940.14 g/mol
Exact Mass937.38
IUPAC Namemagnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.CC1(O)CN(C(=O)OC(C)(C)C)C1.CC1(O)C[NH2+]C1.COC1(C)CN(C(=O)OC(C)(C)C)C1.COC1(C)C[NH2+]C1.[Br-].[CH3-].[Cl-].[Cl-].[Mg+2]
InChIInChI=1S/C10H19NO3.C9H17NO3.C8H13NO3.C5H11NO.C4H9NO.CH3.BrH.2ClH.Mg/c1-9(2,3)14-8(12)11-6-10(4,7-11)13-5;1-8(2,3)13-7(11)10-5-9(4,12)6-10;1-8(2,3)12-7(11)9-4-6(10)5-9;1-5(7-2)3-6-4-5;1-4(6)2-5-3-4;;;;;/h6-7H2,1-5H3;12H,5-6H2,1-4H3;4-5H2,1-3H3;6H,3-4H2,1-2H3;5-6H,2-3H2,1H3;1H3;3*1H;/q;;;;;-1;;;;+2/p-1
InChIKeyIDEYXROSUHEYNR-UHFFFAOYSA-M
XLogP-8.20
TPSA197.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.14
LogP ≤ 5-8.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride with MolForge

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Related Compounds

tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
tert-butyl 7-oxo-5-azaspiro[2.5]octane-5-carboxylate
CID 131407351
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 3-formyloxy-3-methylazetidine-1-carboxylate
CID 171798737
CID 170639646
CID 170639646
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 3-(3-hydroxy-3-methylazetidin-1-yl)azetidine-1-carboxylate
CID 59605621
tert-butyl 3-cyano-3-methyl-4-oxopyrrolidine-1-carboxylate
CID 56970590
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate
CID 90219761

Frequently Asked Questions

What is the IUPAC name of magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride?
The IUPAC name of magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride (CID 158331530) is magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride.
What is the SMILES notation for magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride?
The canonical SMILES for magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride is CC(C)(C)OC(=O)N1CC(=O)C1.CC1(O)CN(C(=O)OC(C)(C)C)C1.CC1(O)C[NH2+]C1.COC1(C)CN(C(=O)OC(C)(C)C)C1.COC1(C)C[NH2+]C1.[Br-].[CH3-].[Cl-].[Cl-].[Mg+2].
What is the InChIKey of magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride?
The InChIKey is IDEYXROSUHEYNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19NO3.C9H17NO3.C8H13NO3.C5H11NO.C4H9NO.CH3.BrH.2ClH.Mg/c1-9(2,3)14-8(12)11-6-10(4,7-11)13-5;1-8(2,3)13-7(11)10-5-9(4,12)6-10;1-8(2,3)12-7(11)9-4-6(10)5-9;1-5(7-2)3-6-4-5;1-4(6)2-5-3-4;;;;;/h6-7H2,1-5H3;12H,5-6H2,1-4H3;4-5H2,1-3H3;6H,3-4H2,1-2H3;5-6H,2-3H2,1H3;1H3;3*1H;/q;;;;;-1;;;;+2/p-1.
What are the key properties of magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride?
magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride has a molecular weight of 940.14 g/mol, XLogP of -8.20, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate;tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;carbanide;3-methoxy-3-methylazetidin-1-ium;3-methylazetidin-1-ium-3-ol;bromide;dichloride is sourced from PubChem (CID 158331530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).