tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate

C20H24BrN4O3P — CID 126599491

IUPACtert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCP)Cc1ncc(-c2ncc(-c3cccc(Br)c3)o2)[nH]1
InChIInChI=1S/C20H24BrN4O3P/c1-20(2,3)28-19(26)25(7-8-29)12-17-22-10-15(24-17)18-23-11-16(27-18)13-5-4-6-14(21)9-13/h4-6,9-11H,7-8,12,29H2,1-3H3,(H,22,24)
InChIKeyFBBNYNAWZFNTQQ-UHFFFAOYSA-N
MW479.32 g/mol
LogP5.11
Rot. Bonds6

About tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate

tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate (PubChem CID 126599491) has the molecular formula C20H24BrN4O3P and a molecular weight of 479.32 g/mol. Its IUPAC name is tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate
PubChem CID126599491
Molecular FormulaC20H24BrN4O3P
Molecular Weight479.32 g/mol
Exact Mass478.08
IUPAC Nametert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCP)Cc1ncc(-c2ncc(-c3cccc(Br)c3)o2)[nH]1
InChIInChI=1S/C20H24BrN4O3P/c1-20(2,3)28-19(26)25(7-8-29)12-17-22-10-15(24-17)18-23-11-16(27-18)13-5-4-6-14(21)9-13/h4-6,9-11H,7-8,12,29H2,1-3H3,(H,22,24)
InChIKeyFBBNYNAWZFNTQQ-UHFFFAOYSA-N
XLogP5.11
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.32
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate?
The IUPAC name of tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate (CID 126599491) is tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate?
The canonical SMILES for tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate is CC(C)(C)OC(=O)N(CCP)Cc1ncc(-c2ncc(-c3cccc(Br)c3)o2)[nH]1.
What is the InChIKey of tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate?
The InChIKey is FBBNYNAWZFNTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN4O3P/c1-20(2,3)28-19(26)25(7-8-29)12-17-22-10-15(24-17)18-23-11-16(27-18)13-5-4-6-14(21)9-13/h4-6,9-11H,7-8,12,29H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate?
tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate has a molecular weight of 479.32 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate is sourced from PubChem (CID 126599491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).