(5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one

C21H33BrN2O3 — CID 170063687

IUPAC(5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one
SMILESCc1cc(Br)ccc1C[C@H]1C(=O)N(C)C(C(C)(C)C)N1C(O)OC(C)(C)C
InChIInChI=1S/C21H33BrN2O3/c1-13-11-15(22)10-9-14(13)12-16-17(25)23(8)18(20(2,3)4)24(16)19(26)27-21(5,6)7/h9-11,16,18-19,26H,12H2,1-8H3/t16-,18?,19?/m0/s1
InChIKeyISLYGEWWCYIXDN-IVMQYODDSA-N
MW441.41 g/mol
LogP3.91
Rot. Bonds4

About (5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one

(5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one (PubChem CID 170063687) has the molecular formula C21H33BrN2O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is (5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one
PubChem CID170063687
Molecular FormulaC21H33BrN2O3
Molecular Weight441.41 g/mol
Exact Mass440.17
IUPAC Name(5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one
SMILESCc1cc(Br)ccc1C[C@H]1C(=O)N(C)C(C(C)(C)C)N1C(O)OC(C)(C)C
InChIInChI=1S/C21H33BrN2O3/c1-13-11-15(22)10-9-14(13)12-16-17(25)23(8)18(20(2,3)4)24(16)19(26)27-21(5,6)7/h9-11,16,18-19,26H,12H2,1-8H3/t16-,18?,19?/m0/s1
InChIKeyISLYGEWWCYIXDN-IVMQYODDSA-N
XLogP3.91
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,5S)-5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 168857142
tert-butyl (5S)-5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 170055561
5-(4-Bromobenzyl)-2-t-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid, allyl ester
CID 535464
5-(4-Bromobenzyl)-2-t-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid, t-butyl ester
CID 546815
5-(4-Bromobenzyl)-2-t-butyl-1,3-dimethyl-imidazolidin-4-one
CID 624645
tert-butyl (2S,5S)-5-[(4-bromo-2-(18F)fluorophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 168857140
tert-butyl (2S,5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 168857143
tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 168857150
5-[(4-Bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid
CID 169752962
tert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 170055555
tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 170055738
5-[[4-Bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid
CID 174054878

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one?
The IUPAC name of (5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one (CID 170063687) is (5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one.
What is the SMILES notation for (5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one?
The canonical SMILES for (5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one is Cc1cc(Br)ccc1C[C@H]1C(=O)N(C)C(C(C)(C)C)N1C(O)OC(C)(C)C.
What is the InChIKey of (5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one?
The InChIKey is ISLYGEWWCYIXDN-IVMQYODDSA-N. The full InChI is InChI=1S/C21H33BrN2O3/c1-13-11-15(22)10-9-14(13)12-16-17(25)23(8)18(20(2,3)4)24(16)19(26)27-21(5,6)7/h9-11,16,18-19,26H,12H2,1-8H3/t16-,18?,19?/m0/s1.
What are the key properties of (5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one?
(5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one has a molecular weight of 441.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-bromo-2-methylphenyl)methyl]-2-tert-butyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylimidazolidin-4-one is sourced from PubChem (CID 170063687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).