3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one

C23H25BrN2O3 — CID 67754344

IUPAC3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one
SMILESO=C1C=C(CN2CCO[C@@H](OCCc3cccc(Br)c3)[C@@H]2c2ccccc2)CN1
InChIInChI=1S/C23H25BrN2O3/c24-20-8-4-5-17(13-20)9-11-28-23-22(19-6-2-1-3-7-19)26(10-12-29-23)16-18-14-21(27)25-15-18/h1-8,13-14,22-23H,9-12,15-16H2,(H,25,27)/t22-,23+/m0/s1
InChIKeyOSUMILNAVBBPES-XZOQPEGZSA-N
MW457.37 g/mol
LogP3.46
Rot. Bonds7

About 3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one

3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one (PubChem CID 67754344) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is 3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one
PubChem CID67754344
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC Name3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one
SMILESO=C1C=C(CN2CCO[C@@H](OCCc3cccc(Br)c3)[C@@H]2c2ccccc2)CN1
InChIInChI=1S/C23H25BrN2O3/c24-20-8-4-5-17(13-20)9-11-28-23-22(19-6-2-1-3-7-19)26(10-12-29-23)16-18-14-21(27)25-15-18/h1-8,13-14,22-23H,9-12,15-16H2,(H,25,27)/t22-,23+/m0/s1
InChIKeyOSUMILNAVBBPES-XZOQPEGZSA-N
XLogP3.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one?
The IUPAC name of 3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one (CID 67754344) is 3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one?
The canonical SMILES for 3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one is O=C1C=C(CN2CCO[C@@H](OCCc3cccc(Br)c3)[C@@H]2c2ccccc2)CN1.
What is the InChIKey of 3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one?
The InChIKey is OSUMILNAVBBPES-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H25BrN2O3/c24-20-8-4-5-17(13-20)9-11-28-23-22(19-6-2-1-3-7-19)26(10-12-29-23)16-18-14-21(27)25-15-18/h1-8,13-14,22-23H,9-12,15-16H2,(H,25,27)/t22-,23+/m0/s1.
What are the key properties of 3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one?
3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one has a molecular weight of 457.37 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-2-[2-(3-bromophenyl)ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 67754344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).