tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate

C20H30BrN2O3P — CID 170055738

IUPACtert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)[C@H](Cc2ccc(Br)cc2P)N(C(=O)OC(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C20H30BrN2O3P/c1-19(2,3)17-22(7)16(24)14(23(17)18(25)26-20(4,5)6)10-12-8-9-13(21)11-15(12)27/h8-9,11,14,17H,10,27H2,1-7H3/t14-,17?/m0/s1
InChIKeyHHPWWDRRHQJLFM-MBIQTGHCSA-N
MW457.35 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate

tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate (PubChem CID 170055738) has the molecular formula C20H30BrN2O3P and a molecular weight of 457.35 g/mol. Its IUPAC name is tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
PubChem CID170055738
Molecular FormulaC20H30BrN2O3P
Molecular Weight457.35 g/mol
Exact Mass456.12
IUPAC Nametert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)[C@H](Cc2ccc(Br)cc2P)N(C(=O)OC(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C20H30BrN2O3P/c1-19(2,3)17-22(7)16(24)14(23(17)18(25)26-20(4,5)6)10-12-8-9-13(21)11-15(12)27/h8-9,11,14,17H,10,27H2,1-7H3/t14-,17?/m0/s1
InChIKeyHHPWWDRRHQJLFM-MBIQTGHCSA-N
XLogP3.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate (CID 170055738) is tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate is CN1C(=O)[C@H](Cc2ccc(Br)cc2P)N(C(=O)OC(C)(C)C)C1C(C)(C)C.
What is the InChIKey of tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The InChIKey is HHPWWDRRHQJLFM-MBIQTGHCSA-N. The full InChI is InChI=1S/C20H30BrN2O3P/c1-19(2,3)17-22(7)16(24)14(23(17)18(25)26-20(4,5)6)10-12-8-9-13(21)11-15(12)27/h8-9,11,14,17H,10,27H2,1-7H3/t14-,17?/m0/s1.
What are the key properties of tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate has a molecular weight of 457.35 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[(4-bromo-2-phosphanylphenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 170055738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).