(3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one

C24H22BrNO3 — CID 102235381

IUPAC(3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one
SMILESCC1(C)OCC([C@H]2/C(=C(\C#CBr)c3ccccc3)C(=O)N2Cc2ccccc2)O1
InChIInChI=1S/C24H22BrNO3/c1-24(2)28-16-20(29-24)22-21(19(13-14-25)18-11-7-4-8-12-18)23(27)26(22)15-17-9-5-3-6-10-17/h3-12,20,22H,15-16H2,1-2H3/b21-19-/t20?,22-/m0/s1
InChIKeyUUPQXRRNPMVGFH-APIUMAEVSA-N
MW452.35 g/mol
LogP4.36
Rot. Bonds4

About (3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one

(3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one (PubChem CID 102235381) has the molecular formula C24H22BrNO3 and a molecular weight of 452.35 g/mol. Its IUPAC name is (3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one.

Molecular Properties

Compound Name(3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one
PubChem CID102235381
Molecular FormulaC24H22BrNO3
Molecular Weight452.35 g/mol
Exact Mass451.08
IUPAC Name(3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one
SMILESCC1(C)OCC([C@H]2/C(=C(\C#CBr)c3ccccc3)C(=O)N2Cc2ccccc2)O1
InChIInChI=1S/C24H22BrNO3/c1-24(2)28-16-20(29-24)22-21(19(13-14-25)18-11-7-4-8-12-18)23(27)26(22)15-17-9-5-3-6-10-17/h3-12,20,22H,15-16H2,1-2H3/b21-19-/t20?,22-/m0/s1
InChIKeyUUPQXRRNPMVGFH-APIUMAEVSA-N
XLogP4.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67833772
(4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidine-2,3-dione
CID 11357834
(3S,4S)-3-acetyl-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 53391674
(3R,4R)-3-acetyl-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 101777507
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721
(4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethylideneazetidin-2-one
CID 134835108
[(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate
CID 134835200
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
(4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one
CID 14166312
(4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one
CID 14166313
(3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 67834766
1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 139603456

Frequently Asked Questions

What is the IUPAC name of (3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one?
The IUPAC name of (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) is (3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one.
What is the SMILES notation for (3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one?
The canonical SMILES for (3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one is CC1(C)OCC([C@H]2/C(=C(\C#CBr)c3ccccc3)C(=O)N2Cc2ccccc2)O1.
What is the InChIKey of (3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one?
The InChIKey is UUPQXRRNPMVGFH-APIUMAEVSA-N. The full InChI is InChI=1S/C24H22BrNO3/c1-24(2)28-16-20(29-24)22-21(19(13-14-25)18-11-7-4-8-12-18)23(27)26(22)15-17-9-5-3-6-10-17/h3-12,20,22H,15-16H2,1-2H3/b21-19-/t20?,22-/m0/s1.
What are the key properties of (3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one?
(3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one has a molecular weight of 452.35 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-2-one is sourced from PubChem (CID 102235381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).