tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C29H31BrN2O4 — CID 154723380

IUPACtert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C([C@@H]2/C(=C(/C#CBr)c3ccccc3)C(=O)N2Cc2ccccc2)COC1(C)C
InChIInChI=1S/C29H31BrN2O4/c1-28(2,3)36-27(34)32-23(19-35-29(32,4)5)25-24(22(16-17-30)21-14-10-7-11-15-21)26(33)31(25)18-20-12-8-6-9-13-20/h6-15,23,25H,18-19H2,1-5H3/b24-22+/t23?,25-/m1/s1
InChIKeyFJYPKIDOBHEZQW-WACUZEPWSA-N
MW551.48 g/mol
LogP5.58
Rot. Bonds4

About tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 154723380) has the molecular formula C29H31BrN2O4 and a molecular weight of 551.48 g/mol. Its IUPAC name is tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID154723380
Molecular FormulaC29H31BrN2O4
Molecular Weight551.48 g/mol
Exact Mass550.15
IUPAC Nametert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C([C@@H]2/C(=C(/C#CBr)c3ccccc3)C(=O)N2Cc2ccccc2)COC1(C)C
InChIInChI=1S/C29H31BrN2O4/c1-28(2,3)36-27(34)32-23(19-35-29(32,4)5)25-24(22(16-17-30)21-14-10-7-11-15-21)26(33)31(25)18-20-12-8-6-9-13-20/h6-15,23,25H,18-19H2,1-5H3/b24-22+/t23?,25-/m1/s1
InChIKeyFJYPKIDOBHEZQW-WACUZEPWSA-N
XLogP5.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15675090
tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate
CID 154717627
(2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one
CID 154717628
tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 53359319
tert-butyl (4R)-4-[(2S,3R)-1-benzyl-3-methyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101768362
tert-butyl (4R)-4-[(2S,3R)-1-benzyl-3-butyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101768363
tert-butyl (4R)-4-[(2S,3R)-1-benzyl-4-oxo-3-propan-2-ylazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101768364
tert-butyl (4R)-4-[(2S,3R)-1-benzyl-4-oxo-3-phenylazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101768366
tert-butyl (4R)-4-[(2S,3R)-1-benzyl-3-butyl-3-methyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101768367
tert-butyl (4R)-4-[(2S,3R)-1-benzyl-3-methyl-4-oxo-3-propan-2-ylazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101768368
tert-butyl (4R)-4-[(2R,3S)-3-methoxy-4-oxo-1-(3-phenylprop-2-ynyl)azetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101789520
(3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one
CID 102235381

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 154723380) is tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C([C@@H]2/C(=C(/C#CBr)c3ccccc3)C(=O)N2Cc2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FJYPKIDOBHEZQW-WACUZEPWSA-N. The full InChI is InChI=1S/C29H31BrN2O4/c1-28(2,3)36-27(34)32-23(19-35-29(32,4)5)25-24(22(16-17-30)21-14-10-7-11-15-21)26(33)31(25)18-20-12-8-6-9-13-20/h6-15,23,25H,18-19H2,1-5H3/b24-22+/t23?,25-/m1/s1.
What are the key properties of tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 551.48 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 154723380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).