(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one

C28H32BrNO3 — CID 15536182

IUPAC(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](O[C@]3(C)C[C@H]4[C@@H](C[C@H]3Br)C4(C)C)[C@H]2/C=C/c2ccccc2)cc1
InChIInChI=1S/C28H32BrNO3/c1-27(2)21-16-24(29)28(3,17-22(21)27)33-25-23(15-10-18-8-6-5-7-9-18)30(26(25)31)19-11-13-20(32-4)14-12-19/h5-15,21-25H,16-17H2,1-4H3/b15-10+/t21-,22+,23-,24-,25+,28-/m1/s1
InChIKeySQZHJZJQSXOGPS-VXSPCXMISA-N
MW510.47 g/mol
LogP6.10
Rot. Bonds6

About (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one

(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one (PubChem CID 15536182) has the molecular formula C28H32BrNO3 and a molecular weight of 510.47 g/mol. Its IUPAC name is (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
PubChem CID15536182
Molecular FormulaC28H32BrNO3
Molecular Weight510.47 g/mol
Exact Mass509.16
IUPAC Name(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](O[C@]3(C)C[C@H]4[C@@H](C[C@H]3Br)C4(C)C)[C@H]2/C=C/c2ccccc2)cc1
InChIInChI=1S/C28H32BrNO3/c1-27(2)21-16-24(29)28(3,17-22(21)27)33-25-23(15-10-18-8-6-5-7-9-18)30(26(25)31)19-11-13-20(32-4)14-12-19/h5-15,21-25H,16-17H2,1-4H3/b15-10+/t21-,22+,23-,24-,25+,28-/m1/s1
InChIKeySQZHJZJQSXOGPS-VXSPCXMISA-N
XLogP6.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one with MolForge

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Related Compounds

(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-ethenyl-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 101164780
3-methoxy-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 14738029
(3R,4S)-3-azido-1-(4-methoxyphenyl)-4-(2-phenylethenyl)azetidin-2-one
CID 18598712
(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 101007675
methyl 4-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]butanoate
CID 102264161
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15866249
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid
CID 140843821
(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione
CID 10389432
methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 70574548
3-amino-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-(2-phenylethenyl)azetidin-2-one
CID 70501844

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one (CID 15536182) is (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one is COc1ccc(N2C(=O)[C@@H](O[C@]3(C)C[C@H]4[C@@H](C[C@H]3Br)C4(C)C)[C@H]2/C=C/c2ccccc2)cc1.
What is the InChIKey of (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one?
The InChIKey is SQZHJZJQSXOGPS-VXSPCXMISA-N. The full InChI is InChI=1S/C28H32BrNO3/c1-27(2)21-16-24(29)28(3,17-22(21)27)33-25-23(15-10-18-8-6-5-7-9-18)30(26(25)31)19-11-13-20(32-4)14-12-19/h5-15,21-25H,16-17H2,1-4H3/b15-10+/t21-,22+,23-,24-,25+,28-/m1/s1.
What are the key properties of (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one?
(3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one has a molecular weight of 510.47 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[(1S,3R,4R,6R)-4-bromo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one is sourced from PubChem (CID 15536182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).