3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one

C21H22BrNO3 — CID 87189305

IUPAC3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@]1(CC2(c3ccccc3)CN(CCc3ccc(Br)cc3)C(=O)O2)CO1
InChIInChI=1S/C21H22BrNO3/c1-20(15-25-20)13-21(17-5-3-2-4-6-17)14-23(19(24)26-21)12-11-16-7-9-18(22)10-8-16/h2-10H,11-15H2,1H3/t20-,21?/m0/s1
InChIKeySXILUSRISSURQU-BGERDNNASA-N
MW416.32 g/mol
LogP4.52
Rot. Bonds6

About 3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one

3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 87189305) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one
PubChem CID87189305
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@]1(CC2(c3ccccc3)CN(CCc3ccc(Br)cc3)C(=O)O2)CO1
InChIInChI=1S/C21H22BrNO3/c1-20(15-25-20)13-21(17-5-3-2-4-6-17)14-23(19(24)26-21)12-11-16-7-9-18(22)10-8-16/h2-10H,11-15H2,1H3/t20-,21?/m0/s1
InChIKeySXILUSRISSURQU-BGERDNNASA-N
XLogP4.52
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-bromo-3H-spiro[2-benzofuran-1,3'-pyrrolidine]-1'-carboxylate
CID 155937821
(6S)-3-((S)-1-(4-bromophenyl)ethyl)-6-((2-methyloxiran-2-yl)methyl)-6-phenyl-1,3-oxazinan-2-one
CID 46830456
3-((1S)-1-(4-bromophenyl)ethyl)-5-(4-fluorophenyl)-5-(3-hydroxypropyl)oxazolidin-2-one
CID 58246424
(5R)-3-[(1S)-1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 58246431
5-allyl-3-((1S)-1-(4-bromophenyl)ethyl)-5-(4-fluorophenyl)oxazolidin-2-one
CID 58246437
(5S)-3-[(1S)-1-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 58246440
tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58631058
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one
CID 59635670
3-[1-(4-Bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one
CID 72344341
3-[1-(4-Bromophenyl)ethyl]-5-(4-fluorophenyl)-5-(3-hydroxypropyl)-1,3-oxazolidin-2-one
CID 76713439
3-[1-(4-Bromophenyl)ethyl]-5-(4-fluorophenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 76713445
3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-[(2-methyloxiran-2-yl)methyl]-1,3-oxazinan-2-one
CID 87068435

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one (CID 87189305) is 3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one is C[C@]1(CC2(c3ccccc3)CN(CCc3ccc(Br)cc3)C(=O)O2)CO1.
What is the InChIKey of 3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is SXILUSRISSURQU-BGERDNNASA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-20(15-25-20)13-21(17-5-3-2-4-6-17)14-23(19(24)26-21)12-11-16-7-9-18(22)10-8-16/h2-10H,11-15H2,1H3/t20-,21?/m0/s1.
What are the key properties of 3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one?
3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 416.32 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)ethyl]-5-[[(2S)-2-methyloxiran-2-yl]methyl]-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 87189305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).