(3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one

C21H24BrNO2 — CID 102175178

IUPAC(3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one
SMILESCC(C)(CBr)[C@@H]1[C@H](OCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H24BrNO2/c1-21(2,15-22)19-18(25-14-17-11-7-4-8-12-17)20(24)23(19)13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3/t18-,19-/m0/s1
InChIKeySPZHLKAXEMATFD-OALUTQOASA-N
MW402.33 g/mol
LogP4.40
Rot. Bonds7

About (3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one

(3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one (PubChem CID 102175178) has the molecular formula C21H24BrNO2 and a molecular weight of 402.33 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one
PubChem CID102175178
Molecular FormulaC21H24BrNO2
Molecular Weight402.33 g/mol
Exact Mass401.10
IUPAC Name(3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one
SMILESCC(C)(CBr)[C@@H]1[C@H](OCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H24BrNO2/c1-21(2,15-22)19-18(25-14-17-11-7-4-8-12-17)20(24)23(19)13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3/t18-,19-/m0/s1
InChIKeySPZHLKAXEMATFD-OALUTQOASA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-benzyl-4-ethenyl-3-phenylmethoxyazetidin-2-one
CID 101115524
(3R,4S)-1-benzyl-4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]-3-phenylmethoxyazetidin-2-one
CID 100990405
ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate
CID 10948526
(3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one
CID 10553776
(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752
(4R,5S)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060614
(4R,5R)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060621
(3S,4R)-1-benzyl-3-phenylmethoxy-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]azetidin-2-one
CID 10720041
(3S,4R,5S)-5-bromo-4-(bromomethyl)-1-tert-butyl-4-methyl-3-phenylmethoxypyrrolidin-2-one
CID 11697741
(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde
CID 102475889
(3R,4S)-4-tert-butyl-3-phenylmethoxyazetidin-2-one
CID 20735664
4-(2-bromophenyl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
CID 11245716

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one (CID 102175178) is (3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one is CC(C)(CBr)[C@@H]1[C@H](OCc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one?
The InChIKey is SPZHLKAXEMATFD-OALUTQOASA-N. The full InChI is InChI=1S/C21H24BrNO2/c1-21(2,15-22)19-18(25-14-17-11-7-4-8-12-17)20(24)23(19)13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one?
(3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one has a molecular weight of 402.33 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(1-bromo-2-methylpropan-2-yl)-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 102175178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).