benzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate

C13H14BrNO4 — CID 54182273

IUPACbenzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate
SMILESO=C1OC(C(=O)OCc2ccccc2)NC1CCBr
InChIInChI=1S/C13H14BrNO4/c14-7-6-10-12(16)19-11(15-10)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2
InChIKeyPCQHZRHVCOFFNV-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.36
Rot. Bonds5

About benzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate

benzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate (PubChem CID 54182273) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is benzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate
PubChem CID54182273
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Namebenzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate
SMILESO=C1OC(C(=O)OCc2ccccc2)NC1CCBr
InChIInChI=1S/C13H14BrNO4/c14-7-6-10-12(16)19-11(15-10)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2
InChIKeyPCQHZRHVCOFFNV-UHFFFAOYSA-N
XLogP1.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 1,3,4-oxadiazolidine-2,5-dicarboxylate
CID 166712789
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 140621564
benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
CID 4868209
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl 3-(5-oxo-1,3-oxazolidin-4-yl)propanoate
CID 166811067
benzyl 2-oxo-1,3-dioxane-4-carboxylate
CID 140663600
benzyl 1,3-dioxole-2-carboxylate
CID 91151024
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
CID 59668959
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate?
The IUPAC name of benzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate (CID 54182273) is benzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate.
What is the SMILES notation for benzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate?
The canonical SMILES for benzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate is O=C1OC(C(=O)OCc2ccccc2)NC1CCBr.
What is the InChIKey of benzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate?
The InChIKey is PCQHZRHVCOFFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-7-6-10-12(16)19-11(15-10)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2.
What are the key properties of benzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate?
benzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate has a molecular weight of 328.16 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-bromoethyl)-5-oxo-1,3-oxazolidine-2-carboxylate is sourced from PubChem (CID 54182273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).