1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)

C19H28BrNO3W — CID 58256421

IUPAC1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)
SMILESC[C@@H]1[CH-]N(C(=O)OC(C)(C)C)C(C)(C)O1.[CH2-]Cc1ccc(Br)cc1.[W+2]
InChIInChI=1S/C11H20NO3.C8H8Br.W/c1-8-7-12(11(5,6)14-8)9(13)15-10(2,3)4;1-2-7-3-5-8(9)6-4-7;/h7-8H,1-6H3;3-6H,1-2H2;/q2*-1;+2/t8-;;/m1../s1
InChIKeyQUSPFWBUOQWTMK-YCBDHFTFSA-N
MW582.18 g/mol
LogP5.36
Rot. Bonds1

About 1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)

1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+) (PubChem CID 58256421) has the molecular formula C19H28BrNO3W and a molecular weight of 582.18 g/mol. Its IUPAC name is 1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+).

Molecular Properties

Compound Name1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)
PubChem CID58256421
Molecular FormulaC19H28BrNO3W
Molecular Weight582.18 g/mol
Exact Mass581.08
IUPAC Name1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)
SMILESC[C@@H]1[CH-]N(C(=O)OC(C)(C)C)C(C)(C)O1.[CH2-]Cc1ccc(Br)cc1.[W+2]
InChIInChI=1S/C11H20NO3.C8H8Br.W/c1-8-7-12(11(5,6)14-8)9(13)15-10(2,3)4;1-2-7-3-5-8(9)6-4-7;/h7-8H,1-6H3;3-6H,1-2H2;/q2*-1;+2/t8-;;/m1../s1
InChIKeyQUSPFWBUOQWTMK-YCBDHFTFSA-N
XLogP5.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.18
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 67151671
tert-butyl (4R)-4-(4-bromophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 164875432
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 139534423
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97171675
tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
CID 71138687
1-bromo-4-ethylbenzene
CID 20805498
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916782
(2R)-4-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440493
4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 77488885

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)?
The IUPAC name of 1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+) (CID 58256421) is 1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+).
What is the SMILES notation for 1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)?
The canonical SMILES for 1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+) is C[C@@H]1[CH-]N(C(=O)OC(C)(C)C)C(C)(C)O1.[CH2-]Cc1ccc(Br)cc1.[W+2].
What is the InChIKey of 1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)?
The InChIKey is QUSPFWBUOQWTMK-YCBDHFTFSA-N. The full InChI is InChI=1S/C11H20NO3.C8H8Br.W/c1-8-7-12(11(5,6)14-8)9(13)15-10(2,3)4;1-2-7-3-5-8(9)6-4-7;/h7-8H,1-6H3;3-6H,1-2H2;/q2*-1;+2/t8-;;/m1../s1.
What are the key properties of 1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)?
1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+) has a molecular weight of 582.18 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+) is sourced from PubChem (CID 58256421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).