(3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one

C21H23BrNO5P — CID 102172899

IUPAC(3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one
SMILESCOP(=O)(/C=C/[C@H]1[C@@H](OCc2ccccc2)C(=O)N1Cc1ccccc1Br)OC
InChIInChI=1S/C21H23BrNO5P/c1-26-29(25,27-2)13-12-19-20(28-15-16-8-4-3-5-9-16)21(24)23(19)14-17-10-6-7-11-18(17)22/h3-13,19-20H,14-15H2,1-2H3/b13-12+/t19-,20+/m0/s1
InChIKeyHIIXPQUEUGPQIY-RXKWHAPPSA-N
MW480.30 g/mol
LogP4.74
Rot. Bonds9

About (3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one

(3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one (PubChem CID 102172899) has the molecular formula C21H23BrNO5P and a molecular weight of 480.30 g/mol. Its IUPAC name is (3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one
PubChem CID102172899
Molecular FormulaC21H23BrNO5P
Molecular Weight480.30 g/mol
Exact Mass479.05
IUPAC Name(3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one
SMILESCOP(=O)(/C=C/[C@H]1[C@@H](OCc2ccccc2)C(=O)N1Cc1ccccc1Br)OC
InChIInChI=1S/C21H23BrNO5P/c1-26-29(25,27-2)13-12-19-20(28-15-16-8-4-3-5-9-16)21(24)23(19)14-17-10-6-7-11-18(17)22/h3-13,19-20H,14-15H2,1-2H3/b13-12+/t19-,20+/m0/s1
InChIKeyHIIXPQUEUGPQIY-RXKWHAPPSA-N
XLogP4.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-benzyl-4-ethenyl-3-phenylmethoxyazetidin-2-one
CID 101115524
ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate
CID 10948526
4-(2-bromophenyl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
CID 11245716
(3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one
CID 102175178
(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde
CID 102475889
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(3R,4R)-4-(iodomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11452971
methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate
CID 10804085
(1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one
CID 45379155
(4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one
CID 163586459
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
1-[(2-bromophenyl)methyl]-6-butan-2-yl-3-methylpiperazine-2,5-dione
CID 64872913

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one (CID 102172899) is (3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one is COP(=O)(/C=C/[C@H]1[C@@H](OCc2ccccc2)C(=O)N1Cc1ccccc1Br)OC.
What is the InChIKey of (3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one?
The InChIKey is HIIXPQUEUGPQIY-RXKWHAPPSA-N. The full InChI is InChI=1S/C21H23BrNO5P/c1-26-29(25,27-2)13-12-19-20(28-15-16-8-4-3-5-9-16)21(24)23(19)14-17-10-6-7-11-18(17)22/h3-13,19-20H,14-15H2,1-2H3/b13-12+/t19-,20+/m0/s1.
What are the key properties of (3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one?
(3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one has a molecular weight of 480.30 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2-bromophenyl)methyl]-4-[(E)-2-dimethoxyphosphorylethenyl]-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 102172899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).