(4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C18H20BrNO5S — CID 10072027

IUPAC(4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOc1ccc(COC(=O)C(=C(C)C)N2C(=O)[C@H](Br)[C@H]2SC(C)=O)cc1
InChIInChI=1S/C18H20BrNO5S/c1-10(2)15(20-16(22)14(19)17(20)26-11(3)21)18(23)25-9-12-5-7-13(24-4)8-6-12/h5-8,14,17H,9H2,1-4H3/t14-,17+/m0/s1
InChIKeyNRHKDHKJNIJPPC-WMLDXEAASA-N
MW442.33 g/mol
LogP3.24
Rot. Bonds6

About (4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

(4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 10072027) has the molecular formula C18H20BrNO5S and a molecular weight of 442.33 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID10072027
Molecular FormulaC18H20BrNO5S
Molecular Weight442.33 g/mol
Exact Mass441.02
IUPAC Name(4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOc1ccc(COC(=O)C(=C(C)C)N2C(=O)[C@H](Br)[C@H]2SC(C)=O)cc1
InChIInChI=1S/C18H20BrNO5S/c1-10(2)15(20-16(22)14(19)17(20)26-11(3)21)18(23)25-9-12-5-7-13(24-4)8-6-12/h5-8,14,17H,9H2,1-4H3/t14-,17+/m0/s1
InChIKeyNRHKDHKJNIJPPC-WMLDXEAASA-N
XLogP3.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 10072027) is (4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is COc1ccc(COC(=O)C(=C(C)C)N2C(=O)[C@H](Br)[C@H]2SC(C)=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is NRHKDHKJNIJPPC-WMLDXEAASA-N. The full InChI is InChI=1S/C18H20BrNO5S/c1-10(2)15(20-16(22)14(19)17(20)26-11(3)21)18(23)25-9-12-5-7-13(24-4)8-6-12/h5-8,14,17H,9H2,1-4H3/t14-,17+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
(4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 442.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 10072027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).