4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid

C16H18BrNO6 — CID 77488885

IUPAC4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)OC(C(=O)O)C1Cc1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO6/c1-16(2,3)24-15(22)18-11(12(13(19)20)23-14(18)21)8-9-4-6-10(17)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,19,20)
InChIKeyDPAYHDLTRFLRNT-UHFFFAOYSA-N
MW400.23 g/mol
LogP3.20
Rot. Bonds3

About 4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid

4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid (PubChem CID 77488885) has the molecular formula C16H18BrNO6 and a molecular weight of 400.23 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
PubChem CID77488885
Molecular FormulaC16H18BrNO6
Molecular Weight400.23 g/mol
Exact Mass399.03
IUPAC Name4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)OC(C(=O)O)C1Cc1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO6/c1-16(2,3)24-15(22)18-11(12(13(19)20)23-14(18)21)8-9-4-6-10(17)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,19,20)
InChIKeyDPAYHDLTRFLRNT-UHFFFAOYSA-N
XLogP3.20
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid with MolForge

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Related Compounds

3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 171320622
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 10949461
2-O-benzyl 1-O-tert-butyl 4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 4641262
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031
(5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 53487662
4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate
CID 139681259
(4S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
CID 58831683
5-[(4R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid
CID 70399400
N-(3-amino-2,2-dimethylpropyl)-4-(2,5-difluorophenyl)-3-methylbutanamide;(4R,5S)-4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid;tert-butyl (4R,5S)-4-[(4-bromophenyl)methyl]-5-[[8-(2,5-difluorophenyl)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctyl]carbamoyl]-2-oxo-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(2R,3S)-4-[[8-(2,5-difluorophenyl)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctyl]amino]-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]carbamate;tert-butyl (4R,5S)-5-[[8-(2,5-difluorophenyl)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctyl]carbamoyl]-4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 161211934
tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 67151671

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of 4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid (CID 77488885) is 4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid is CC(C)(C)OC(=O)N1C(=O)OC(C(=O)O)C1Cc1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is DPAYHDLTRFLRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO6/c1-16(2,3)24-15(22)18-11(12(13(19)20)23-14(18)21)8-9-4-6-10(17)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,19,20).
What are the key properties of 4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid?
4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 400.23 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 77488885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).