magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide

C40H61BrMgN2O6 — CID 167655460

IUPACmagnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(O)c2ccccc2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC=O)CC1(C)C.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C20H31NO3.C14H25NO3.C6H5.BrH.Mg/c1-19(2,3)24-18(23)21-14-15(13-20(21,4)5)11-12-17(22)16-9-7-6-8-10-16;1-13(2,3)18-12(17)15-10-11(7-6-8-16)9-14(15,4)5;1-2-4-6-5-3-1;;/h6-10,15,17,22H,11-14H2,1-5H3;8,11H,6-7,9-10H2,1-5H3;1-5H;1H;/q;;-1;;+2/p-1/t15-,17?;11-;;;/m00.../s1
InChIKeyISGGEESTXFWJTM-JDEFUMPVSA-M
MW770.15 g/mol
LogP5.65
Rot. Bonds7

About magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide

magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide (PubChem CID 167655460) has the molecular formula C40H61BrMgN2O6 and a molecular weight of 770.15 g/mol. Its IUPAC name is magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide.

Molecular Properties

Compound Namemagnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide
PubChem CID167655460
Molecular FormulaC40H61BrMgN2O6
Molecular Weight770.15 g/mol
Exact Mass768.36
IUPAC Namemagnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(O)c2ccccc2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC=O)CC1(C)C.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C20H31NO3.C14H25NO3.C6H5.BrH.Mg/c1-19(2,3)24-18(23)21-14-15(13-20(21,4)5)11-12-17(22)16-9-7-6-8-10-16;1-13(2,3)18-12(17)15-10-11(7-6-8-16)9-14(15,4)5;1-2-4-6-5-3-1;;/h6-10,15,17,22H,11-14H2,1-5H3;8,11H,6-7,9-10H2,1-5H3;1-5H;1H;/q;;-1;;+2/p-1/t15-,17?;11-;;;/m00.../s1
InChIKeyISGGEESTXFWJTM-JDEFUMPVSA-M
XLogP5.65
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.15
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide with MolForge

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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 167654247
3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid
CID 156639121
tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide
CID 167641654
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
CID 175729197
CID 156639620
CID 156639620
tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156639202
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268

Frequently Asked Questions

What is the IUPAC name of magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide?
The IUPAC name of magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide (CID 167655460) is magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide.
What is the SMILES notation for magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide?
The canonical SMILES for magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide is CC(C)(C)OC(=O)N1C[C@@H](CCC(O)c2ccccc2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC=O)CC1(C)C.[Br-].[Mg+2].[c-]1ccccc1.
What is the InChIKey of magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide?
The InChIKey is ISGGEESTXFWJTM-JDEFUMPVSA-M. The full InChI is InChI=1S/C20H31NO3.C14H25NO3.C6H5.BrH.Mg/c1-19(2,3)24-18(23)21-14-15(13-20(21,4)5)11-12-17(22)16-9-7-6-8-10-16;1-13(2,3)18-12(17)15-10-11(7-6-8-16)9-14(15,4)5;1-2-4-6-5-3-1;;/h6-10,15,17,22H,11-14H2,1-5H3;8,11H,6-7,9-10H2,1-5H3;1-5H;1H;/q;;-1;;+2/p-1/t15-,17?;11-;;;/m00.../s1.
What are the key properties of magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide?
magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide has a molecular weight of 770.15 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide is sourced from PubChem (CID 167655460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).