ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate

C22H22BrNO4 — CID 134142026

IUPACethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1ccccc1Br
InChIInChI=1S/C22H22BrNO4/c1-3-28-22(26)16(13-15-9-5-4-6-10-15)14-24-19(20(27-2)21(24)25)17-11-7-8-12-18(17)23/h4-13,19-20H,3,14H2,1-2H3/b16-13+/t19-,20+/m1/s1
InChIKeyFUKUIXAHOMSPJP-BLXZHSKZSA-N
MW444.33 g/mol
LogP3.99
Rot. Bonds7

About ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate

ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate (PubChem CID 134142026) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
PubChem CID134142026
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Nameethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1ccccc1Br
InChIInChI=1S/C22H22BrNO4/c1-3-28-22(26)16(13-15-9-5-4-6-10-15)14-24-19(20(27-2)21(24)25)17-11-7-8-12-18(17)23/h4-13,19-20H,3,14H2,1-2H3/b16-13+/t19-,20+/m1/s1
InChIKeyFUKUIXAHOMSPJP-BLXZHSKZSA-N
XLogP3.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate (CID 134142026) is ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate is CCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1ccccc1Br.
What is the InChIKey of ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The InChIKey is FUKUIXAHOMSPJP-BLXZHSKZSA-N. The full InChI is InChI=1S/C22H22BrNO4/c1-3-28-22(26)16(13-15-9-5-4-6-10-15)14-24-19(20(27-2)21(24)25)17-11-7-8-12-18(17)23/h4-13,19-20H,3,14H2,1-2H3/b16-13+/t19-,20+/m1/s1.
What are the key properties of ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate has a molecular weight of 444.33 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 134142026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).