benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

C12H12BrNO4 — CID 67707384

IUPACbenzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OCN(C(=O)OCc2ccccc2)[C@@H]1CBr
InChIInChI=1S/C12H12BrNO4/c13-6-10-11(15)18-8-14(10)12(16)17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m1/s1
InChIKeyDZLKGWZVGQUVNC-SNVBAGLBSA-N
MW314.13 g/mol
LogP1.90
Rot. Bonds3

About benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 67707384) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID67707384
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Namebenzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OCN(C(=O)OCc2ccccc2)[C@@H]1CBr
InChIInChI=1S/C12H12BrNO4/c13-6-10-11(15)18-8-14(10)12(16)17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m1/s1
InChIKeyDZLKGWZVGQUVNC-SNVBAGLBSA-N
XLogP1.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4R)-5-oxo-4-(sulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 101064250
benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 174342570
5-[(4R)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]pentanoic acid
CID 139786436
benzyl (4S)-4-[5-(1,3-dioxolan-2-yl)-3-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 15669878
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 59168843
benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396
benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 70149500
benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 101038526
benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10947705
benzyl (4S)-4-(2-diethoxyphosphanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67742203
benzyl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 14596285

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (CID 67707384) is benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is O=C1OCN(C(=O)OCc2ccccc2)[C@@H]1CBr.
What is the InChIKey of benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is DZLKGWZVGQUVNC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12BrNO4/c13-6-10-11(15)18-8-14(10)12(16)17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m1/s1.
What are the key properties of benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 314.13 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67707384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).