magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide

C34H48BrMgN3O7 — CID 162014227

IUPACmagnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2ccccc2)C1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)C1.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C16H21NO3.C12H22N2O4.C6H5.BrH.Mg/c1-16(2,3)20-15(19)17-10-9-13(11-17)14(18)12-7-5-4-6-8-12;1-12(2,3)18-11(16)14-7-6-9(8-14)10(15)13(4)17-5;1-2-4-6-5-3-1;;/h4-8,13H,9-11H2,1-3H3;9H,6-8H2,1-5H3;1-5H;1H;/q;;-1;;+2/p-1
InChIKeyZQMHOHWUNMDDQC-UHFFFAOYSA-M
MW714.98 g/mol
LogP2.50
Rot. Bonds4

About magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide

magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide (PubChem CID 162014227) has the molecular formula C34H48BrMgN3O7 and a molecular weight of 714.98 g/mol. Its IUPAC name is magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide.

Molecular Properties

Compound Namemagnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide
PubChem CID162014227
Molecular FormulaC34H48BrMgN3O7
Molecular Weight714.98 g/mol
Exact Mass713.25
IUPAC Namemagnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2ccccc2)C1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)C1.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C16H21NO3.C12H22N2O4.C6H5.BrH.Mg/c1-16(2,3)20-15(19)17-10-9-13(11-17)14(18)12-7-5-4-6-8-12;1-12(2,3)18-11(16)14-7-6-9(8-14)10(15)13(4)17-5;1-2-4-6-5-3-1;;/h4-8,13H,9-11H2,1-3H3;9H,6-8H2,1-5H3;1-5H;1H;/q;;-1;;+2/p-1
InChIKeyZQMHOHWUNMDDQC-UHFFFAOYSA-M
XLogP2.50
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.98
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate
CID 146359458
tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 126832512
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130356629
tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 160695489

Frequently Asked Questions

What is the IUPAC name of magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide?
The IUPAC name of magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide (CID 162014227) is magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide.
What is the SMILES notation for magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide?
The canonical SMILES for magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide is CC(C)(C)OC(=O)N1CCC(C(=O)c2ccccc2)C1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)C1.[Br-].[Mg+2].[c-]1ccccc1.
What is the InChIKey of magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide?
The InChIKey is ZQMHOHWUNMDDQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO3.C12H22N2O4.C6H5.BrH.Mg/c1-16(2,3)20-15(19)17-10-9-13(11-17)14(18)12-7-5-4-6-8-12;1-12(2,3)18-11(16)14-7-6-9(8-14)10(15)13(4)17-5;1-2-4-6-5-3-1;;/h4-8,13H,9-11H2,1-3H3;9H,6-8H2,1-5H3;1-5H;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide?
magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide has a molecular weight of 714.98 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide is sourced from PubChem (CID 162014227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).