(4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene

C22H20BrN3O8S — CID 173423445

IUPAC(4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
SMILESCC(=O)NC1C(=O)N(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=C(O)CBr)C1S.c1cc2cc(c1)O2
InChIInChI=1S/C16H16BrN3O7S.C6H4O/c1-8(21)18-12-14(23)19(15(12)28)13(11(22)6-17)16(24)27-7-9-2-4-10(5-3-9)20(25)26;1-2-5-4-6(3-1)7-5/h2-5,12,15,22,28H,6-7H2,1H3,(H,18,21);1-4H
InChIKeyQHPKQMFJWWLPTI-UHFFFAOYSA-N
MW566.39 g/mol
LogP3.20
Rot. Bonds7

About (4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene

(4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene (PubChem CID 173423445) has the molecular formula C22H20BrN3O8S and a molecular weight of 566.39 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
PubChem CID173423445
Molecular FormulaC22H20BrN3O8S
Molecular Weight566.39 g/mol
Exact Mass565.02
IUPAC Name(4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
SMILESCC(=O)NC1C(=O)N(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=C(O)CBr)C1S.c1cc2cc(c1)O2
InChIInChI=1S/C16H16BrN3O7S.C6H4O/c1-8(21)18-12-14(23)19(15(12)28)13(11(22)6-17)16(24)27-7-9-2-4-10(5-3-9)20(25)26;1-2-5-4-6(3-1)7-5/h2-5,12,15,22,28H,6-7H2,1H3,(H,18,21);1-4H
InChIKeyQHPKQMFJWWLPTI-UHFFFAOYSA-N
XLogP3.20
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.39
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
CID 20512650
(4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88823826
(2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid
CID 14193462
(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 70547191
(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 87889537
(4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfinyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22770388
2,2,2-trichloroethyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-3-hydroxybut-2-enoate
CID 173423408
(4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22770433
triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium
CID 54721364
(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70632389
methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate
CID 70448029
(4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88643873

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The IUPAC name of (4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene (CID 173423445) is (4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The canonical SMILES for (4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene is CC(=O)NC1C(=O)N(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=C(O)CBr)C1S.c1cc2cc(c1)O2.
What is the InChIKey of (4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The InChIKey is QHPKQMFJWWLPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O7S.C6H4O/c1-8(21)18-12-14(23)19(15(12)28)13(11(22)6-17)16(24)27-7-9-2-4-10(5-3-9)20(25)26;1-2-5-4-6(3-1)7-5/h2-5,12,15,22,28H,6-7H2,1H3,(H,18,21);1-4H.
What are the key properties of (4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
(4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene has a molecular weight of 566.39 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(3-acetamido-2-oxo-4-sulfanylazetidin-1-yl)-4-bromo-3-hydroxybut-2-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene is sourced from PubChem (CID 173423445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).