benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate

C18H14BrNO5 — CID 102378636

IUPACbenzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OC(=O)N(C(=O)OCc2ccccc2)C1Cc1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO5/c19-14-8-6-12(7-9-14)10-15-16(21)25-18(23)20(15)17(22)24-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2
InChIKeyKKZLNFIVDLBJSK-UHFFFAOYSA-N
MW404.22 g/mol
LogP3.68
Rot. Bonds4

About benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate

benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate (PubChem CID 102378636) has the molecular formula C18H14BrNO5 and a molecular weight of 404.22 g/mol. Its IUPAC name is benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
PubChem CID102378636
Molecular FormulaC18H14BrNO5
Molecular Weight404.22 g/mol
Exact Mass403.01
IUPAC Namebenzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OC(=O)N(C(=O)OCc2ccccc2)C1Cc1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO5/c19-14-8-6-12(7-9-14)10-15-16(21)25-18(23)20(15)17(22)24-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2
InChIKeyKKZLNFIVDLBJSK-UHFFFAOYSA-N
XLogP3.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 164676020
benzyl 4-(furan-2-yl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 101202260
benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate
CID 11186173
benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate
CID 164676169
benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 131699861
benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 118903379
benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820
benzyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 66739288
2-O-benzyl 1-O-tert-butyl 4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 4641262
dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate
CID 59837887
benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate
CID 139253604
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate (CID 102378636) is benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate is O=C1OC(=O)N(C(=O)OCc2ccccc2)C1Cc1ccc(Br)cc1.
What is the InChIKey of benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is KKZLNFIVDLBJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO5/c19-14-8-6-12(7-9-14)10-15-16(21)25-18(23)20(15)17(22)24-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2.
What are the key properties of benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 404.22 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102378636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).